111 results on '"Koza, M. M."'
Search Results
102. Muon spin rotation and neutron scattering study of the noncentrosymmetric tetragonal compound CeAuAl3.
- Author
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Adroja, D. T., de la Fuente, C., Fraile, A., Hillier, A. D., Daoud-Aladine, A., Kockelmann, W., Taylor, J. W., Koza, M. M., Burzurĺ, E., Luis, F., Arnaudas, J. I., and del Moral, A.
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NUCLEON-nucleon scattering , *NEUTRON scattering , *MUONIC antineutrino , *MAGNETISM , *POTENTIAL scattering - Abstract
We have investigated the noncentrosymmetric tetragonal heavy fermion compound CeAuAl3 using muon spin rotation (μSR), neutron diffraction (ND), and inelastic neutron scattering (INS) measurements. We have also revisited the magnetic, transport, and thermal properties. The magnetic susceptibility reveals an antiferromagnetic transition at 1.1 K with, possibly, another magnetic transition near 0.18 K. The heat capacity shows a sharp λ-type anomaly at 1.1 K in zerofield, which broadens and moves to a higher temperature in an applied magnetic field. Our zero-field μSR and ND measurements confirm the existence of a long-range magnetic ground state below 1.2 K. Further, the ND study reveals an incommensurate magnetic order with a magnetic propagation vector k=(0,0,0.52(1)) and a spiral structure of Ce moments coupled ferromagnetically within the ab plane. Our INS study reveals the presence of two well-defined crystal electric field (CEF) excitations at 5.1 and 24.6 meV in the paramagnetic phase of CeAuAl3 that can be explained on the basis of the CEF theory and the Kramer's theorem for a Ce ion having a 4f1 electronic state. Furthermore, low energy quasielastic excitations show a Gaussian line shape below 30 K compared to a Lorentzian line shape above 30 K, indicating a slowdown of spin fluctuations below 30 K. We have estimated a Kondo temperature of TK=3.5K from the quasielastic linewidth, which is in good agreement with that estimated from the heat capacity. This study also indicates the absence of any CEF-phonon coupling unlike that observed in isostructural CeCuAl3 The CEF parameters, energy level scheme, and their wave functions obtained from the analysis of INS data explain satisfactorily the single crystal susceptibility in the presence of two-ion anisotropic exchange interaction in CeAuAl3. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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103. Neutron scattering and muon spin relaxation measurements of the noncentrosymmetric antiferromagnet CeCoGe3.
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Smidman, M., Adroja, D. T., Hillier, A. D., Chapon, L. C., Taylor, J. W., Anand, V. K., Singh, R. P., Lees, M. R., Goremychkin, E. A., Koza, M. M., Krishnamurthy, V. V., Paul, D. M., and Balakrishnan, G.
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NEUTRON scattering , *CHEMISTRY of superconductors , *MUON spin rotation , *FERROMAGNETIC resonance , *HYBRID materials - Abstract
The magnetic states of the noncentrosymmetric pressure-induced superconductor CeCoGe3 have been studied with magnetic susceptibility, muon spin relaxation (μSR), single-crystal neutron diffraction, and inelastic neutron scattering (INS). CeCoGe3 exhibits three magnetic phase transitions at TN1=21,TN2=12, and TN3=8K. The presence of long-range magnetic order below TN1 is revealed by the observation of oscillations of the asymmetry in the μSR spectra between 13 and 20 K and a sharp increase in the muon depolarization rate. Single-crystal neutron-diffraction measurements reveal magnetic Bragg peaks consistent with propagation vectors of k=(0,0,23) between TN1 and TN2,k=(0,0,5/8) between TN2 and TN3 and k=(0,0,½) below TN3. An increase in intensity of the (110) reflection between TN1 and TN3 also indicates a ferromagnetic component in these phases. These measurements are consistent with an equal moment two-up two-down magnetic structure below TN3 with a magnetic moment of 0.405(5)μB/Ce. Above TN2, the results are consistent with an equal moment two-up one-down structure with a moment of 0.360(6)μB/Ce. INS studies reveal two crystal-electric-field (CEF) excitations at ~19 and ~27 meV. From an analysis with a CEF model, the wave functions of the J=5/2 multiplet are evaluated along with a prediction for the magnitude and direction of the ground-state magnetic moment. Our model correctly predicts that the moments order along the c axis, but the observed magnetic moment of 0.405(5)μB is reduced compared to the predicted moment of 1.0μB. This is ascribed to hybridization between the localized Ce3+ f electrons and the conduction band. This suggests that CeCoGe3 has a degree of hybridization between that of CeRhGe3 and the noncentrosymmetric superconductor CeRhSi3. [ABSTRACT FROM AUTHOR]
- Published
- 2013
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104. Muon spin relaxation and neutron scattering investigations of the noncentrosymmetric heavy-fermion antiferromagnet CeRhGe3.
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Hillier, A. D., Adroja, D. T., Manuel, P., Anand, V. K., Taylor, J. W., McEwen, K. A., Rainford, B. D., and Koza, M. M.
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MUON spin rotation , *SYMMETRY (Physics) , *ANTIFERROMAGNETISM , *CERIUM compounds , *MAGNETIC susceptibility , *GROUND state (Quantum mechanics) , *QUASIELASTIC neutron scattering , *ANISOTROPY - Abstract
The magnetic ground state of CeRhGe3 has been investigated using magnetic susceptibility, heat capacity, neutron diffraction, muon spin relaxation (μSR), and inelastic neutron scattering (INS) techniques. Our /μSR study clearly reveals the presence of two frequencies below TN2 = 7 K and three frequencies between 7 K and TN1 = 14.5 K, indicating long-range magnetic ordering of the Ce3+ moment. The temperature dependence of the highest frequency follows a mean-field order parameter. Our powder neutron diffraction study at 1.5 K reveals the presence of magnetic Bragg peaks, indexed by the propagation vector k = (0, 0, 3/4) with the Ce3+ magnetic moment ∼0.45(9)μB along the c axis. INS studies at 18 K (i.e., above TNi ) show the presence of two well-defined crystal-field (CEF) excitations at 7.5 and 18 meV. At 10 and 4.5 K, a very small increase has been observed in the CEF excitation energies. At 100 K, both CEF excitations broaden and a broad quasielastic component has also been observed. Further, the low-energy INS study reveals the presence of a nearly temperature-independent quasielastic linewidth between 16 and 60 K, which indicates a Kondo temperature TK = 12.6(3) K. The presence of well-defined CEF excitations in CeRhGe3 suggests local moment magnetism and may explain the absence of pressure-induced superconductivity. Analyzing the INS data based on a CEF model, we have evaluated the CEF ground-state wave functions and ground-state moment. The observed small value of the ordered moment along the c axis, deduced from the neutron diffraction data, contrasts with the ab-plane moment direction predicted by the single-ion CEF anisotropy and indicates the presence of two-ion anisotropic magnetic exchange interactions, which govern the direction of the moment. [ABSTRACT FROM AUTHOR]
- Published
- 2012
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105. Generalized phonon density of states of Mo3Sb7 and Mo3Sb5.4Tel.6 from inelastic neutron scattering and lattice dynamical calculations.
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Candolfi, C., Lenoir, B., Dauscher, A., Koza, M. M., de Boissieu, M., Stemik, M., and Parlinski, K.
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PHONONS , *POLYCRYSTALS , *NEUTRON scattering , *MAGNETICS , *PHASE transitions , *LATTICE theory - Abstract
The temperature dependence of the generalized phonon density of states (GDOS) of polycrystalline Mo3Sb7 and Mo3Sb5,4Te1,6 was studied from 300 K down to 2 K using inelastic neutron scattering. Even though Mo3Sb7 undergoes a magnetic as well as a structural phase transition at T* = 53 K, no appreciable change in the recorded spectra has been revealed. The generalized density of states of the nonmagnetic Mo3Sb5,4Te1,6 compound shows similar main characteristics, though substituting Sb by Te leads to a shift of the entire spectrum towards higher energy. The temperature dependence of the GDOS reveals an anomalous softening of phonons with decreasing temperature in Mo3Sb7 which cannot be captured by the harmonic approximation while Mo3Sb5,4Te1,6 exhibits a normal behavior. This feature might be related to a strong interplay between magnetic excitations and phonons at the core of the anomalous thermal transport displayed by Mo3Sb7. In general, the main characteristics of the experimentally derived GDOS of Mo3Sb7can be reproduced by lattice dynamical calculations. [ABSTRACT FROM AUTHOR]
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- 2011
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106. Polymorphic drugs examined with neutron spectroscopy: Is making more stable forms really that simple?
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Tsapatsaris, Nikolaos, Landsgesell, Sven, Koza, Michael Marek, Frick, Bernhard, Boldyreva, Elena, Nunes Bordallo, Heloisa, Tsapatsaris, Nikolaos, Landsgesell, Sven, Koza, Michael Marek, Frick, Bernhard, Boldyreva, Elena, and Nunes Bordallo, Heloisa
- Abstract
Understanding polymorphism in pharmaceutical ingredients is a long- standing challenge. A well-known example is paracetamol, C8H9NO2. The marketed stable form I crystallizes with corrugated molecular layers. In contrast, form II, which is thermodynamically favorable at high pressures, has relatively planar layers that can slip over each other without difficulty, is metastable at ambient conditions. By means of inelastic neutron scattering we demonstrated that the lattice modes of form II exhibit a sudden 1 meV energy shift at 300 K under a pressure of ca 0.4 GPa. Moreover, evidence of an increase of the vibrational energy in both polymorphs was found, which was accompanied, in form I, by an unexpectedly weak increase of the tunnel splitting. These results indicate an anisotropy of the potential surface probed by the methyl rotor, and are discussed in relation to the differences of the strength of the hydrogen bond environment for each polymorph.
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- 2013
107. Application of Incoherent Inelastic Neutron Scattering in Pharmaceutical Analysis:Relaxation Dynamics in Phenacetin.
- Author
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Bordallo, Heloisa N., A. Zakharov, Boris, Boidyreva, E.V., Johnson, M.r, Koza, M.M., Seydel, T., Fischer, J., Bordallo, Heloisa N., A. Zakharov, Boris, Boidyreva, E.V., Johnson, M.r, Koza, M.M., Seydel, T., and Fischer, J.
- Abstract
This study centers on the use of inelastic neutron scattering as an alternative tool for physical characterization of solid pharmaceutical drugs. On the basis of such approach, relaxation processes in the pharmaceutical compound phenacetin (p-ethoxyacetanilide, C(10)H(13)NO(2)) were evidenced on heating between 2 and 300 K. By evaluating the mean-square displacement obtained from the elastic fixed window approach, using the neutron backscattering technique, a crossover of the molecular fluctuations between harmonic and nonharmonic dynamical regimes around 75 K was observed. From the temperature dependence of the quasi-elastic line-width, summed over the total Q range explored by the time-of-flight technique, it was possible to attribute the onset of this anharmonicity to methyl group rotations. Finally, using density functional theory-based methods, we were able to calculate the lattice vibrations in the harmonic approximation. The overall spectral profile of the calculated partial contributions to the generalized density of states compares satisfactorily to the experimental spectra in the region of the lattice modes where the intermolecular interactions are expected to play an important role. This study contributes to understanding the relationships between intermolecular hydrogen bonds, intramolecular dynamics, and conformational flexibility in pharmaceuticals on a molecular level, which can help in evaluating phase stability with respect to temperature variations on processing or on storage, and is related to control of polymorphism and pseudopolymorphism.
- Published
- 2012
108. Vibrational dynamics of the type-I clathrates A8Sn44□2 (A = Cs, Rb, K) from lattice-dynamics calculations, inelastic neutron scattering, and specific heat measurements
- Author
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Christophe Candolfi, Yu. Grin, M. M. Koza, Wilder Carrillo-Cabrera, Frank Steglich, Michael Baitinger, Umut Aydemir, Aydemir, Umut (ORCID 0000-0003-1164-1973 & YÖK ID 58403), Candolfi, C., Koza, M. M., Carrillo-Cabrera, W., Grin, Yu., Steglich, F., Baitinger, M., Koç University AKKİM Boron-Based Materials & High-technology Chemicals Research & Application Center (KABAM) / Koç Üniversitesi AKKİM Bor Tabanlı Malzemeler ve İleri Teknoloji Kimyasallar Uygulama ve Araştırma Merkezi (KABAM), College of Sciences, and Department of Chemistry
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Physics, applied ,010302 applied physics ,Materials science ,Phonon ,Clathrate hydrate ,Ab initio ,General Physics and Astronomy ,chemistry.chemical_element ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Alkali metal ,01 natural sciences ,Molecular physics ,Spectral line ,Inelastic neutron scattering ,Disorder phase-transition ,Electronic band-structure ,Thermal-conductivity ,Thermoelectric properties ,Microscopic dynamics ,Raman-spectroscopy ,Crystal ,Excitations ,Efficiency ,Condensed Matter::Materials Science ,chemistry ,Caesium ,Vacancy defect ,0103 physical sciences ,Physics::Atomic and Molecular Clusters ,0210 nano-technology - Abstract
We report on a joint theoretical and experimental study of the vibrational dynamics of the type-I clathrates A(8)Sn(44)square (2) (A=K, Rb, Cs, and square stands for a vacancy) by high-resolution inelastic neutron scattering experiments combined with low-temperature specific heat measurements (2-300K). Ab initio lattice dynamics calculations were performed on hypothetical vacancy-free A(8)Sn(46) clathrates in order to determine the phonon dispersions and vibrational density of states Z ( omega ). The temperature dependence of the generalized vibrational density of states (GVDOS) was traced from 420K down to 50K, paying particular attention to the low-energy region of the GVDOS spectra. In the Cs and Rb compounds, the inelastic signal at low energies is dominated by several peaks mainly associated with the dynamics of the alkali metal atoms A in the polyhedral cages of the clathrate structure. In contrast, the low-energy spectrum of the K compound features a more pronounced contribution of the weighed modes of the framework Sn atoms. Upon cooling, the A-weighted modes soften regardless of the nature of the alkali element. The shift observed is similar for the three compounds and of small amplitude, suggestive of a dominant quasi-harmonic behavior above 50K. The distinct dynamics of the K atoms in comparison to Cs and Rb is further demonstrated by the analyses of the low-temperature specific heat data, indicating that the low-energy Sn-weighted modes cannot be described by a Debye model with Einstein-like contributions., CNRS-MPG Program
- Published
- 2020
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109. Local Structure and Its Impact on Ionic Conductivity in Cubic Perovskite Protonic Conductor, an Ab-Initio Based cluster Expansion Study
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Lei Zhang and Meilin Liu
- Abstract
Cubic perovskite of ceramics are typical parent structures for proton conducting electrolyte in intermediate-temperature solid oxide fuel cells, e.g. BZCYYb1. Proton conductivity within this type of materials is well known to be affected by hydration capability, as well as proton mobility. Although a few previous experimental characterizations2-5have unveiled a few pieces of information regarding local structures of proton, dopant and vacancy, a systematic and comprehensive understanding of the underline driving-force for local structure evolution is lacking. Similarly, typical ab-initioDFT calculations assume a fixed dopant concentration with very limited configurations in consideration6-12. Atomically, local structure is the fundamental building-block that constitutively determines macroscopic hydration and mobility of ions. By carrying out ab-initiocalculations, with cluster expansion and Monte-Carlo simulations, competition between entropic-driven defect randomization and enthalpic-driven defect agglomeration is discovered. A temperature vs. dopant-concentration phase diagram is generated. Conductivity is a consequence of dopant, vacancy and proton interactions. Although trapping effects acting on vacancy and proton vary among dopants, a statistical average of ionic mobility is generated through the above approach. By using BaHfO3 as the prototype, representative dopants such as In, K, Sc, Y, Gd, Lu are taken as examples. REFERENCES Yang, L.; Wang, S. Z.; Blinn, K.; Liu, M. F.; Liu, Z.; Cheng, Z.; Liu, M. L., Enhanced Sulfur and Coking Tolerance of a Mixed Ion Conductor for SOFCs: BaZr0.1Ce0.7Y0.2-xYbxO3-delta. Science 2009, 326(5949), 126-129. Mburu, C. W.; Gaita, S. M.; Knee, C. S.; Gatari, M. J.; Karlsson, M., Influence of Yttrium Concentration on Local Structure in BaZr1–xYxO3−δ Based Proton Conductors. The Journal of Physical Chemistry C 2017, 121(30), 16174-16181. Noferini, D.; Koza, M. M.; Rahman, S. M. H.; Evenson, Z.; Nilsen, G. J.; Eriksson, S.; Wildes, A. R.; Karlsson, M., Role of the doping level in localized proton motions in acceptor-doped barium zirconate proton conductors. Phys Chem Chem Phys 2018, 20(20), 13697-13704. Blanc, F.; Sperrin, L.; Lee, D.; Dervisoglu, R.; Yamazaki, Y.; Haile, S. M.; De Paepe, G.; Grey, C. P., Dynamic Nuclear Polarization NMR of Low-gamma Nuclei: Structural Insights into Hydrated Yttrium-Doped BaZrO3. J Phys Chem Lett 2014, 5(14), 2431-6. Giannici, F.; Shirpour, M.; Longo, A.; Martorana, A.; Merkle, R.; Maier, J., Long-Range and Short-Range Structure of Proton-Conducting Y:BaZrO3. Chemistry of Materials 2011, 23(11), 2994-3002. Hermet, J.; Bottin, F.; Dezanneau, G.; Geneste, G., Thermodynamics of hydration and oxidation in the proton conductor Gd-doped barium cerate from density functional theory calculations. Physical Review B 2012, 85(20). Hermet, J.; Torrent, M.; Bottin, F.; Dezanneau, G.; Geneste, G., Hydrogen diffusion in the protonic conductor BaCe1−xGdxO3−x2from density functional theory. Physical Review B 2013, 87(10). Bévillon, É.; Geneste, G., Hydration properties of BaSn0.875M0.125O3−δ substituted by large dopants (M=In, Y, Gd, and Sm) from first principles. Physical Review B 2008, 77(18). Bévillon, É.; Hermet, J.; Dezanneau, G.; Geneste, G., How dopant size influences the protonic energy landscape in BaSn1−xMxO3−x/2(M = Ga, Sc, In, Y, Gd, La). J. Mater. Chem. A 2014, 2(2), 460-471. Geneste, G.; Amadon, B.; Torrent, M.; Dezanneau, G., DFT+U study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate. Physical Review B 2017, 96(13). Geneste, G.; Dezanneau, G., Competition between elastic and chemical effects in the doping, defect association, and hydration of barium stannate. Solid State Ionics 2017, 308, 121-132. Geneste, G.; Ottochian, A.; Hermet, J.; Dezanneau, G., Proton transport in barium stannate: classical, semi-classical and quantum regimes. Phys Chem Chem Phys 2015, 17(29), 19104-18.
- Published
- 2019
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110. Dipolar Spin Ice States with a Fast Monopole Hopping Rate in CdEr2X4(X = Se, S).
- Author
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Shang Gao, Zaharko, O., Tsurkan, V., Prodan, L., Riordan, E., Lago, J., Fåk, B., Wildes, A. R., Koza, M. M., Ritter, C., Fouquet, P., Keller, L., Canévet, E., Medarde, M., Blomgren, J., Johansson, C., Giblin, S. R., Vrtnik, S., Luzar, J., and Loidl, A.
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ENTROPY , *MAGNETIC monopoles , *NEUTRON scattering - Abstract
Excitations in a spin ice behave as magnetic monopoles, and their population and mobility control the dynamics of a spin ice at low temperature. CdEr2Se4 is reported to have the Pauling entropy characteristic of a spin ice, but its dynamics are three orders of magnitude faster than the canonical spin ice Dy2Ti2O7. In this Letter we use diffuse neutron scattering to show that both CdEr2Se4 and CdEr2S4 support a dipolar spin ice state--the host phase for a Coulomb gas of emergent magnetic monopoles. These Coulomb gases have similar parameters to those in Dy2Ti2O7, i.e., dilute and uncorrelated, and so cannot provide three orders faster dynamics through a larger monopole population alone. We investigate the monopole dynamics using ac susceptometry and neutron spin echo spectroscopy, and verify the crystal electric field Hamiltonian of the Er3+ ions using inelastic neutron scattering. A quantitative calculation of the monopole hopping rate using our Coulomb gas and crystal electric field parameters shows that the fast dynamics in CdEr2X4(X = Se,S) are primarily due to much faster monopole hopping. Our work suggests that CdEr2X4 offer the possibility to study alternative spin ice ground states and dynamics, with equilibration possible at much lower temperatures than the rare earth pyrochlore examples. [ABSTRACT FROM AUTHOR]
- Published
- 2018
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111. Contrasting effect of La substitution on the magnetic moment direction in the Kondo semiconductors CeT2Al10(T=Ru,Os).
- Author
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Adroja, D. T., Hillier, A. D., Ritter, C., Bhattacharyya, A., Khalyavin, D. D., Strydom, A. M., Peratheepan, P., Fåk, B., Koza, M. M., Kawabata, J., Yamada, Y., Okada, Y., Muro, Y., Takabatake, T., and Taylor, J. W.
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SUBSTITUTION reactions , *MAGNETIC moments , *SEMICONDUCTORS , *LANTHANUM , *ORTHORHOMBIC crystal system , *CRYSTAL field theory - Abstract
The opening of a spin gap in the orthorhombic compounds Ce T2Al10 (T=RuandOs) is followed by antiferromagnetic ordering at TN=27 and 28.5 K, respectively, with a small ordered moment (0.29-0.34μB) along the c axis, which is not an easy axis of the crystal field (CEF). In order to investigate how the moment direction and the spin gap energy change with La doping in Ce1-xLaxT2Al10 (T = Ru and Os) and also to understand the microscopic nature of the magnetic ground state, we here report on magnetic, transport, and thermal properties, neutron diffraction (ND), and inelastic neutron scattering (INS) investigations on these compounds. Our INS study reveals the persistence of spin gaps of 7 and 10 meV in the 10% La-doped T = Ru and Os compounds, respectively. More interestingly our ND study shows a very small ordered moment of 0.18 μB along the b axis in Ce0.9La0.1Ru2Al10, however a moment of 0.23 μB still along the c axis in Ce0.9La0.1Os2Al10. This contrasting behavior can be explained by a different degree of hybridization in CeRu2Al10 and CeOs2Al10, being stronger in the latter than in the former. Muon spin rotation (μSR) studies on Ce1-xLaxRu2Al10 (x=0, 0.3, 0.5, and 0.7), reveal the presence of coherent frequency oscillations indicating a long-range magnetically ordered ground state for x=0 to 0.5, but an almost temperature independent Kubo-Toyabe response between 45 mK and 4 K for x=0.7. We compare the results of the present investigations with those reported on the electron and hole doping in CeT2Al10. [ABSTRACT FROM AUTHOR]
- Published
- 2015
- Full Text
- View/download PDF
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