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1. Homochiral SCM Built of Tetrahedral and Pentagonal Bipyramidal Fe(II) Units Bridged by Chlorine

Author

Valentin Jubault, Barthélémy Pradines, Céline Pichon, Nicolas Suaud, Carine Duhayon, Nathalie Guihéry, Jean-Pascal Sutter, Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Systèmes étendus et magnétisme (LCPQ) (SEM), Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), and ANR-17-CE07-0007,AnisoChirMag,Anisotropie Optique au sein d'Aimants Moléculaires Chiraux: Vers une Lecture Optique de l'Orientation du Spin(2017)

Subjects
[CHIM.CRIS]Chemical Sciences/Cristallography, [CHIM.COOR]Chemical Sciences/Coordination chemistry, General Materials Science, General Chemistry, Condensed Matter Physics
Abstract

International audience; Each enantiomer of a chiral pentagonal bipyramidal (PBP) FeII complex ([FeLN5R,RCl(MeOH)]Cl·H2O, 1R, or [FeLN5S,SCl(MeOH)]Cl·H2O, 1S) has been obtained using either the R or the S stereoisomer of the macrocyclic pentadentate ligand formed in a template-condensation reaction of the tetraamine N,N′-Bis-{(1R,2R)-[2-(amino)]cyclohexyl}-1,2-diaminoethane, or its (1S,2S) enantiomer, and 2,5-diacetylpyridine, respectively LN5R,R and LN5S,S. Subsequently, the 1-D coordination polymers [FeLN5R,R{FeCl4}], 2R, and [FeLN5S,S{FeCl4}], 2S, were formed by reacting respectively 1R or 1S with 1 equiv of FeCl2(H2O)4. These chain compounds consist of an alternation of PBP and tetrahedral FeII units sharing a Cl atom. Theoretical calculations reveal large magnetic anisotropy for each Fe center but of different type with axial zero-field splitting parameter D of respectively −30 cm–1 and 15 cm–1. The magnetic behavior for the 1-D compound revealed canted antiferromagnetic Fe–Fe interactions (J = −6 cm–1) and SCM behavior characterized by Δ/kB = 42 K with pre-exponential factor τ0 = 2.17 × 10–10 s. It was noted that this SCM behavior was accompanied by a magnetic order leading to a weak ferromagnet (i.e., canted antiferromagnet). The preparations, crystal structures (CCDC references 2214580–2214583), spectroscopic data, magnetic behaviors, and theoretical investigations are reported.

Published
2023

2. Pentagonal Bipyramidal 3 d‐Metal Complexes Derived from a Dimethylcarbamoyl‐Substituted Pentadentate‐[N 3 O 2 ] Ligand: Aiming for Increased Solubility

Author

Valentin Jubault, François Genevois, Barthélémy Pradines, Benjamin Cahier, Wejden Jbeli, Nicolas Suaud, Nathalie Guihéry, Carine Duhayon, Céline Pichon, Jean‐Pascal Sutter, Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), University of Tunis El Manar, and ANR-17-CE07-0007,AnisoChirMag,Anisotropie Optique au sein d'Aimants Moléculaires Chiraux: Vers une Lecture Optique de l'Orientation du Spin(2017)

Subjects
Pentagonal bipyramidal, ab initio calculations, NO ligands, [CHIM.COOR]Chemical Sciences/Coordination chemistry, General Chemistry, Heptacoordination, Magnetic anisotropy
Abstract

International audience; A pentadentate-[N3O2] ligand, H2LNMe2, formed by condensation of diacetyl pyridine and dimethylcarbamoyl hydrazide (i. e. Me2NCONHNH2), is reported to yield mononuclear pentagonal bipyramidal (PBP) metal complexes with CrIII, MnII, FeII, CoII, and NiII, that exhibit good solubility in a wide range of solvents as compared to the classically used H2LR ligands. With CuII, dinuclear complexes were obtained. The potassium salt of the deprotonated ligand, K2LNMe2, was also characterized. The reported complexes consist of [CrH2LNMe2Cl2] ⋅ Cl; Cat[CrLNMe2(CN)2] (Cat=K+ or PNP+); [MH2LNMe2(H2O)2] ⋅ (ClO4)2 with M=MnII, CoII, or NiII; [FeH2LNMe2(MeCN)2] ⋅ (PF6)2 ⋅ MeCN; [FeH2LNMe2(MeOH)X] ⋅ X (X=Br or I); [{CuH2LNMe2}2(MeOH)(ClO4)] ⋅ (ClO4)3 ⋅ 1H2O⋅1.75H2O; [CuHLNMe2]2 ⋅ (ClO4)2 ⋅ H2O; and [CuH2LNMe2(H2O)]2 ⋅ (ClO4)4 ⋅ 5H2O. The magnetic behaviors of the PBP derivatives were assessed, especially the zero-field splitting (ZFS) characteristics for the CrIII, FeII, CoII, and NiII derivatives. The ZFS characteristics were also determined from ab initio theoretical calculations. The obtained values confirm those extracted from magnetic measurements.

Published
2023

3. Impact of the electric field on isotropic and anisotropic spin Hamiltonian parameters

Author

Barthélémy Pradines, Benjamin Cahier, Nicolas Suaud, Nathalie Guihéry, Systèmes étendus et magnétisme (LCPQ) (SEM), Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), and ANR-20-CE29-0010,SMolMagIQ,Molécules magnétiques commutables pour l'information quantique(2020)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, General Physics and Astronomy, Physical and Theoretical Chemistry
Abstract

One may obviously think that the best way to control magnetic properties relies on using a magnetic field. However, it is not convenient to focus a magnetic field on a small object, whereas it is much easier to do so with an electric field. Magnetoelectric coupling allows one to control the magnetization with the electric field and the polarization with the magnetic field and could therefore provide a solution to this problem. This paper aims at quantifying the impact of the electric field on both the isotropic magnetic exchange and the Dzyaloshinskii–Moriya interaction in the case of a binuclear system of S = 1/2 spins. This study follows previous studies that showed that very high Dzyaloshinskii–Moriya interaction, i.e., the antisymmetric exchange, can be generated when close to first order spin orbit coupling. We will, therefore, explore this regime in a model Cu(II) complex that exhibits a quasi-degeneracy of the [Formula: see text] and d xy orbitals. This situation is indeed the one that allows us to obtain the largest spin orbit couplings in transition metal complexes. We will show that both the magnetic exchange and the Dzyaloshinskii–Moriya interaction are very sensitive to the electric field and that it would therefore be possible to modulate and control magnetic properties by the electric field. Finally, rationalizations of the obtained results will be proposed.

Published
2022

4. Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?

Author

Julien Toulouse, Emmanuel Giner, Barthélémy Pradines, Diata Traore, Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences du Calcul et des Données (ISCD), Sorbonne Université (SU), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), and European Project: 810367,EMC2(2019)

Subjects
Work (thermodynamics), [PHYS.PHYS.PHYS-CLASS-PH]Physics [physics]/Physics [physics]/Classical Physics [physics.class-ph], FOS: Physical sciences, General Physics and Astronomy, Physics - Classical Physics, 010402 general chemistry, Energy minimization, 01 natural sciences, [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], 0103 physical sciences, Statistical physics, Physical and Theoretical Chemistry, Wave function, Basis set, Physics, [PHYS]Physics [physics], 010304 chemical physics, Basis (linear algebra), Classical Physics (physics.class-ph), Function (mathematics), Computational Physics (physics.comp-ph), 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Dipole, Physics - Computational Physics, Energy (signal processing)
Abstract

International audience; This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used approximation where the basis-set correction density functional was a posteriori added to the energy from a wave-function calculation, here the energy minimization is performed including the basis-set correction. Compared to the non-self-consistent approximation, this allows one to lower the total energy and change the wave function under the effect of the basis-set correction. This work addresses two main questions: i) What is the change in total energy compared to the non-self-consistent approximation, and ii) can we obtain better properties, namely dipole moments, with the basis-set corrected wave functions? We implement the present formalism with two different basis-set correction functionals and test it on different molecular systems. The main results of the study are that i) the total energy lowering obtained by the self-consistent approach is extremely small, which justifies the use of the non-self-consistent approximation, and ii) the dipole moments obtained from the basis-set corrected wave functions are improved, being already close to their complete-basis-set values with triple-zeta basis sets. Thus, the present study further confirms the soundness of the density-based basis-set correction scheme.

Published
2021

5. Robustness of the Half-Metallicity at the Interfaces in Co2MnSi -Based All-Full-Heusler-Alloy Spintronic Devices

Author

L. Calmels, Rémi Arras, and Barthélémy Pradines

Subjects
Materials science, Magnetoresistance, Spintronics, Metallicity, Alloy, General Physics and Astronomy, 02 engineering and technology, engineering.material, 021001 nanoscience & nanotechnology, 01 natural sciences, Condensed Matter::Materials Science, Crystallography, Tunnel magnetoresistance, 0103 physical sciences, engineering, 010306 general physics, 0210 nano-technology, Spin (physics)
Abstract

Based on first-principles methods, we demonstrate that it would be possible to design efficient all-full-Heusler-alloy-based spintronic devices associating ${\mathrm{Co}}_{2}\mathrm{Mn}\mathrm{Si}$ electrodes and nonmagnetic full-Heusler-alloy spacers selected to preserve the half-metallicity of ${\mathrm{Co}}_{2}\mathrm{Mn}\mathrm{Si}$ up to the interface atomic layers. We focus on the ${\mathrm{Co}}_{2}\mathrm{Mn}\mathrm{Si}/{\mathrm{Fe}}_{2}\mathrm{Ti}\mathrm{Si}$ magnetic tunnel junction, compare the stability range of its different interface terminations, and show that the half-metallicity of the ${\mathrm{Fe}}_{2}$/$\mathrm{Mn}\mathrm{Si}$-terminated interface even withstands atomic intermixing. The robustness of the half-metallicity of this interface termination is also confirmed in ${\mathrm{Co}}_{2}\mathrm{Mn}\mathrm{Si}/{\mathrm{Fe}}_{2}\mathrm{V}\mathrm{Al}$ spin valves. With such interfaces, spintronic devices could possess very high magnetoresistive properties.

Published
2021

6. A Density-Based Basis-Set Incompleteness Correction for GW Methods

Author

Pierre-François Loos, Emmanuel Giner, Barthélémy Pradines, Anthony Scemama, Julien Toulouse, Groupe Méthodes et outils de la chimie quantique (LCPQ) (GMO), Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences du Calcul et des Données (ISCD), Sorbonne Université (SU), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Université Toulouse III - Paul Sabatier (UT3), and Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3)

Subjects
Chemical Physics (physics.chem-ph), Physics, GW approximation, Strongly Correlated Electrons (cond-mat.str-el), 010304 chemical physics, Electronic correlation, FOS: Physical sciences, Computational Physics (physics.comp-ph), 01 natural sciences, Computer Science Applications, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Condensed Matter - Strongly Correlated Electrons, Density based, Physics - Chemical Physics, 0103 physical sciences, Mathematics::Metric Geometry, Slow convergence, [CHIM]Chemical Sciences, Statistical physics, Physical and Theoretical Chemistry, Perturbation theory, Physics - Computational Physics, Basis set
Abstract

Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis set. This displeasing feature is due to lack of explicit electron-electron terms modeling the infamous Kato electron-electron cusp and the correlation Coulomb hole around it. Here, we propose a computationally efficient density-based basis set correction based on short-range correlation density functionals which significantly speeds up the convergence of energetics towards the complete basis set limit. The performance of this density-based correction is illustrated by computing the ionization potentials of the twenty smallest atoms and molecules of the GW100 test set at the perturbative $GW$ (or $G_0W_0$) level using increasingly large basis sets. We also compute the ionization potentials of the five canonical nucleobases (adenine, cytosine, thymine, guanine, and uracil) and show that, here again, a significant improvement is obtained., 11 pages, 2 figures (supporting information available)

Published
2020

7. Density-Based Basis-Set Incompleteness Correction for

Author

Pierre-François, Loos, Barthélémy, Pradines, Anthony, Scemama, Emmanuel, Giner, and Julien, Toulouse

Abstract

Similar to other electron correlation methods, many-body perturbation theory methods based on Green's functions, such as the so-called

Published
2020

8. Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Author

Kevin Gasperich, Anthony Scemama, Mickaël Véril, Julien Toulouse, Roland Assaraf, Michel Caffarel, Grégoire David, Thomas Applencourt, Anthony Ferté, Pierrette Barbaresco, Barthélémy Pradines, Julien Paquier, Yann Garniron, Pierre-François Loos, Nicolas Renon, Anouar Benali, Jean-Paul Malrieu, Emmanuel Giner, Peter Reinhardt, Groupe Méthodes et outils de la chimie quantique (LCPQ) (GMO), Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Centre interuniversitaire de recherche et d'ingenierie des matériaux (CIRIMAT), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC), Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Centre Interuniversitaire de Calcul de Toulouse (CICT), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Systèmes étendus et magnétisme (LCPQ) (SEM), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), and Université de Toulouse (UT)-Université de Toulouse (UT)

Subjects
Computer science, Atomic Physics (physics.atom-ph), Computation, FOS: Physical sciences, computer.software_genre, Full configuration interaction, 01 natural sciences, Computational science, Physics - Atomic Physics, Set (abstract data type), Condensed Matter - Strongly Correlated Electrons, Physics - Chemical Physics, 0103 physical sciences, Plug-in, Code generation, Physical and Theoretical Chemistry, Programmer, Wave function, Massively parallel, Chemical Physics (physics.chem-ph), Multi-core processor, 010304 chemical physics, Strongly Correlated Electrons (cond-mat.str-el), Computational Physics (physics.comp-ph), Supercomputer, Computer Science Applications, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Coupled cluster, Perturbation theory (quantum mechanics), computer, Physics - Computational Physics
Abstract

\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedoms. The sCI method implemented in \textsc{Quantum Package} is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory. All the programs are developed with the IRPF90 code generator, which simplifies collaborative work and the development of new features. \textsc{Quantum Package} strives to allow easy implementation and experimentation of new methods, while making parallel computation as simple and efficient as possible on modern supercomputer architectures. Currently, the code enables, routinely, to realize runs on roughly 2\,000 CPU cores, with tens of millions of determinants in the reference space. Moreover, we have been able to push up to 12\,288 cores in order to test its parallel efficiency. In the present manuscript, we also introduce some key new developments: i) a renormalized second-order perturbative correction for efficient extrapolation to the full CI limit, and ii) a stochastic version of the CIPSI selection performed simultaneously to the PT2 calculation at no extra cost., 21 pages, 8 figures

Published
2019

9. Genetic diversity and deletion of Plasmodium falciparum histidine-rich protein 2 and 3: a threat to diagnosis of P. falciparum malaria

Author

R. Fawaz, Barthélémy Pradines, Jérôme Dormoi, Marylin Madamet, Mathieu Gendrot, Vecteurs - Infections tropicales et méditerranéennes (VITROME), Institut de Recherche pour le Développement (IRD)-Aix Marseille Université (AMU)-Institut de Recherche Biomédicale des Armées (IRBA), and Institut de Recherche pour le Développement (IRD)-Aix Marseille Université (AMU)-Institut de Recherche Biomédicale des Armées [Brétigny-sur-Orge] (IRBA)

Subjects
0301 basic medicine, Microbiology (medical), Plasmodium falciparum, 030106 microbiology, Protozoan Proteins, Antigens, Protozoan, Sensitivity and Specificity, 03 medical and health sciences, 0302 clinical medicine, parasitic diseases, Genetic variation, Prevalence, medicine, Humans, [SDV.MP.PAR]Life Sciences [q-bio]/Microbiology and Parasitology/Parasitology, 030212 general & internal medicine, Malaria, Falciparum, Gene, ComputingMilieux_MISCELLANEOUS, Sequence Deletion, Immunoassay, Genetics, Rapid diagnostic test, Genetic diversity, High prevalence, biology, Diagnostic Tests, Routine, Genetic Variation, General Medicine, South America, biology.organism_classification, medicine.disease, 3. Good health, Infectious Diseases, Africa, biology.protein, Antibody, Malaria
Abstract

Background PfHRP2-based rapid diagnostic tests (RDTs), based on the recognition of the Plasmodium falciparum histidine-rich protein 2, are currently the most used tests in malaria detection. Most of the antibodies used in RDTs also detect PfHRP3. However, false-negative results were reported. Significant variation in the pfhrp2 gene could lead to the expression of a modified protein that would no longer be recognized by the antibodies used in PfHRP2-based RDTs. Additionally, parasites lacking the PfHRP2 do not express the protein and are, therefore, not identifiable. Aims This review aims to assess the pfhrp2 and pfhrp3 genetic variation or the prevalence of gene deletion in areas where malaria is endemic and describe its implications on RDT use. Sources Publications of interest were identified using PubMed, Google Scholar and Google. Content More than 18 types of amino acid repeats were identified from the PfHRP2 sequences. Sequencing analysis revealed high-level genetic variation in the pfhrp2 and pfhrp3 genes (>90% of variation in Madagascar, Nigeria or Senegal) both within and between countries. However, genetic variation of PfHRP2 and PfHRP3 does not seem to be a major cause of false-negative results. The countries that showed the highest proportions of pfhrp2-negative parasites were Peru (20%–100%) and Guyana (41%) in South America, Ghana (36%) and Rwanda (23%) in Africa. High prevalence of pfhrp2 deletion causes a high rate of false-negatives results. Implications Presence of parasites lacking the pfhrp2 gene may pose a major threat to malaria control programmes because P. falciparum-infected individuals are not diagnosed and properly treated.

Published
2019

10. A Density-Based Basis-Set Correction For Wave Function Theory

Author

Anthony Scemama, Julien Toulouse, Pierre-François Loos, Emmanuel Giner, Barthélémy Pradines, Groupe Méthodes et outils de la chimie quantique (LCPQ) (GMO), Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), and Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3)

Subjects
Gaussian, FOS: Physical sciences, 010402 general chemistry, 01 natural sciences, Set (abstract data type), Density based, symbols.namesake, Condensed Matter - Strongly Correlated Electrons, Physics - Chemical Physics, 0103 physical sciences, General Materials Science, Statistical physics, Limit (mathematics), Physical and Theoretical Chemistry, Physics::Chemical Physics, Wave function, Basis set, Chemical Physics (physics.chem-ph), Physics, Strongly Correlated Electrons (cond-mat.str-el), 010304 chemical physics, Basis (linear algebra), Function (mathematics), Computational Physics (physics.comp-ph), 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, symbols, Physics - Computational Physics
Abstract

We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range correlation density functionals (with multi-determinant reference) from range-separated density-functional theory (RS-DFT) to estimate the basis-set incompleteness error. Contrary to conventional RS-DFT schemes which require an \textit{ad hoc} range-separation \textit{parameter} $\mu$, the key ingredient here is a range-separation \textit{function} $\mu(\bf{r})$ that automatically adapts to the spatial non-homogeneity of the basis-set incompleteness error. As illustrative examples, we show how this density-based correction allows us to obtain CCSD(T) atomization and correlation energies near the CBS limit for the G2 set of molecules with compact Gaussian basis sets., Comment: 7 pages, 2 figures and 1 table (supporting information available)

Published
2019

11. An ab initio study of the effects of vacancies on the static and dynamic magnetic properties of Co2MnSi

Author

Barthélémy Pradines, L. Calmels, Rémi Arras, Centre d'élaboration de matériaux et d'études structurales (CEMES), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT-FR 2599), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)

Subjects
History, Materials science, Alloy, Ab initio, 02 engineering and technology, Electronic structure, Crystal structure, engineering.material, 01 natural sciences, Education, Metal, Condensed Matter::Materials Science, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], 0103 physical sciences, Coherent potential approximation, 010306 general physics, ComputingMilieux_MISCELLANEOUS, Spintronics, Condensed matter physics, 021001 nanoscience & nanotechnology, Crystallographic defect, Computer Science Applications, visual_art, [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], visual_art.visual_art_medium, engineering, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], 0210 nano-technology
Abstract

The full-Heusler alloy Co2MnSi is a promising highly spin-polarized magnetic metal for spintronic applications. However, significant differences have been reported between the computed properties of the ideal material and the properties of real samples measured in experiments. In this paper, we study the influence of atom vacancies on the electronic structure and on the magnetic properties of Co2MnSi, as these defects could explain the disagreement between the expected and measured behavior of this alloy. The effects of atom vacancies have been calculated from first principles, using the fully relativistic Korringa-Kohn-Rostoker (KKR) method in conjunction with the coherent potential approximation (CPA) and the linear response formalism.

Published
2017

12. First-principles calculation of the effects of tetragonal distortions on the Gilbert damping parameter of Co 2 MnSi

Author

Barthélémy Pradines, Rémi Arras, L. Calmels, Matériaux et dispositifs pour l'Electronique et le Magnétisme (CEMES-MEM), Centre d'élaboration de matériaux et d'études structurales (CEMES), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT-FR 2599), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Condensed matter physics, Chemistry, Ab initio, General Physics and Astronomy, 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, lcsh:QC1-999, Lattice mismatch, Condensed Matter::Materials Science, Formalism (philosophy of mathematics), Tetragonal crystal system, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], Ab initio quantum chemistry methods, Quantum mechanics, [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], 0103 physical sciences, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Coherent potential approximation, Cobalt compounds, 010306 general physics, 0210 nano-technology, lcsh:Physics, ComputingMilieux_MISCELLANEOUS
Abstract

We present an ab initio study of the influence of the tetragonal distortion, on the static and dynamic (Gilbert damping parameter) magnetic properties of a Co2MnSi crystal. This tetragonal distortion can for instance be due to strain, when Co2MnSi is grown on a substrate with a small lattice mismatch. Using fully relativistic Korringa-Kohn-Rostoker (KKR) calculations, in conjunction with the coherent potential approximation (CPA) to describe atomic disorder and the linear response formalism to compute the Gilbert damping parameter, we show that a tetragonal distortion can substantially change the properties of Co2MnSi, in a way which depends on the kind of atomic disorder.

Published
2017

13. First-principles calculation of the effects of partial alloy disorder on the static and dynamic magnetic properties of Co2MnSi

Author

Nicolas Biziere, Barthélémy Pradines, Rémi Arras, Iman Abdallah, L. Calmels, Matériaux et dispositifs pour l'Electronique et le Magnétisme (CEMES-MEM), Centre d'élaboration de matériaux et d'études structurales (CEMES), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT-FR 2599), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Physics, Condensed matter physics, Alloy, Ab initio, 02 engineering and technology, Electronic structure, engineering.material, 021001 nanoscience & nanotechnology, 01 natural sciences, [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], Formalism (philosophy of mathematics), Condensed Matter::Materials Science, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], 0103 physical sciences, engineering, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Coherent potential approximation, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], 010306 general physics, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS
Abstract

On the basis of fully relativistic Korringa-Kohn-Rostoker calculations and in conjunction with the coherent potential approximation and the linear response formalism, we present a complete ab initio study of the influence of alloy disorder on the static and dynamic (Gilbert damping) magnetic properties and on the electronic structure of the half-metallic full-Heusler alloy ${\mathrm{Co}}_{2}\mathrm{MnSi}$. We discuss in particular partial atomic disorders intermediate between the main crystal phases $\text{L}{2}_{1}$, B2, A2, and $\text{D}{0}_{3}$ of this alloy. We compare our results with homemade experiments and measurements from the literature, and conclude that the presence of a partial $\text{D}{0}_{3}$-like disorder could explain the relatively high value of the Gilbert damping parameter and the lack of half-metallicity measured in real samples, in which alloy disorder cannot be totally avoided.

Published
2017

14. Evolution of magnetic properties and damping coefficient of Co 2 MnSi Heusler alloy with Mn/Si and Co/Mn atomic disorder

Author

Nicolas Biziere, L. Calmels, Rémi Arras, Nicolas Ratel-Ramond, Gérard Benassayag, Etienne Snoeck, Iman Abdallah, Jean-François Bobo, Barthélémy Pradines, Matériaux et dispositifs pour l'Electronique et le Magnétisme (CEMES-MEM), Centre d'élaboration de matériaux et d'études structurales (CEMES), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT-FR 2599), Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche pour le Développement (IRD)-Institut de Chimie du CNRS (INC)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA), Interférométrie, In situ et Instrumentation pour la Microscopie Electronique (CEMES-I3EM), ANR-12-JS10-0008,NASSICS,Nano-structuration pour la dynamique de spin(2012), ANR-11-IDEX-0002,UNITI,Université Fédérale de Toulouse(2011), Biziere, Nicolas, Jeunes Chercheuses et Jeunes Chercheurs - Nano-structuration pour la dynamique de spin - - NASSICS2012 - ANR-12-JS10-0008 - JC - VALID, Initiative d'excellence - Université Fédérale de Toulouse - - UNITI2011 - ANR-11-IDEX-0002 - IDEX - VALID, Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées (INSA)-Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie de Toulouse (ICT-FR 2599), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Materials science, Acoustics and Ultrasonics, Alloy, Nanotechnology, 02 engineering and technology, engineering.material, 01 natural sciences, 7. Clean energy, Ion, Heusler alloy, [PHYS.COND.CM-GEN] Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], 0103 physical sciences, atomic disorder, 010306 general physics, Electronic band structure, damping, Condensed matter physics, Relaxation (NMR), Resonance, Fermi energy, spin dynamic, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Ferromagnetic resonance, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], engineering, Density of states, 0210 nano-technology
Abstract

International audience; Ferromagnetic resonance has been used to investigate the effect of Mn/Si and Co/Mn atomic disorder on the magnetic properties and dynamic relaxation of Co 2 MnSi Heusler alloy. He + ion irradiation at 150 KeV is used to induce Co/Mn and Mn/Si swap in the initial structure of the material. While Mn/Si disorder is found to show similar magnetic behavior as compared to the L2 1 order, we observe a strong impact of Co/Mn swap on the static and dynamic properties of the alloy. These results are explained with regard to electronic band structure and damping coefficient first-principles calculations showing the modification of the minority-spin density of states at the Fermi energy and local magnetic orbital moment with Co/Mn swap.

Published
2017

15. In search of a rational dressing of intermediate effective Hamiltonians

Author

Jean-Paul Malrieu, Nicolas Suaud, Barthélémy Pradines, Systèmes étendus et magnétisme (LCPQ) (SEM), Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Université Toulouse III - Paul Sabatier (UT3), and Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3)

Subjects
symbols.namesake, Hamiltonian matrix, Chemistry, Quantum mechanics, symbols, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Eigenvalues and eigenvectors, ComputingMilieux_MISCELLANEOUS, Mathematical physics
Abstract

The intermediate effective Hamiltonians are designed to provide M exact energies and the components of the corresponding eigenvectors in the N-dimensional model space, with N > M. The effective Hamiltonian is not entirely defined by these N × M conditions, and several dressings of the Hamiltonian matrix in the model space are possible. Some of them lead to unreliable N – M roots associated with the intermediate model space. This defect appears dramatically when one refers to the weak separability property, namely, the fact that in a noninteracting A···B problem where the model space only involves excitations on A, the consideration of the excitations on B should not affect the spectrum of A. We suggest variants that should maintain the physical meaning of the intermediate roots. Numerical comparisons illustrate the relevance of this proposal.

Published
2014

16. Corrigendum: Evolution of magnetic properties and damping coefficient of Co2MnSi Heusler alloy with Mn/Si and Co/Mn atomic disorder (2017 J. Phys. D: Appl. Phys. 50 035003)

Author

Nicolas Biziere, Gérard Benassayag, Rémi Arras, Etienne Snoeck, Iman Abdallah, Nicolas Ratel-Ramond, Lionel Calmels, Jean François Bobo, and Barthélémy Pradines

Subjects
Materials science, Acoustics and Ultrasonics, Condensed matter physics, Alloy, engineering, engineering.material, Condensed Matter Physics, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials
Published
2017

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