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Li4OBr2, an n = 1 member of the inverse Ruddlesden–Popper (iRP) phase Li3n+1OnBrn+1, was prepared for the first time by high-pressure (HP) synthesis. The changes in the stability and the ionic cond...

The technique of coupling cation ordering with other microscopic degrees of freedom was employed to induce magnetic polar phenomena within the materials belonging to the double perovskite oxide fam...

We explored lithium ion transport phenomena in a cation-deficient quadruple perovskite LiCuTa3O9 based on ab initio calculations and experiments. Here, we investigated the stability of cation-order...

Bi and Pb ions with charge degree of freedom depending on 6s2 and 6s0 electronic configurations were combined with the Mn ion in a perovskite oxide. Comprehensive theoretical and experimental inves...

Epitaxial growth of quadruple perovskite oxides presents an opportunity to expand their functionality and may lead to device applications. CeCu3Mn4O12 epitaxial thin film grown on YAlO3(110) exhibits a Neel temperature exceeding 400 K and metallic transport properties at room temperature, which can be accounted for by the high valence states of the constituting Ce4+ and Mn3.5+ stabilized by the oxidative deposition process. Uniaxial magnetic anisotropy is induced in CeCu3Mn4O12, whose easy axis lies parallel to orthorhombic YAlO3[10] where CeCu3Mn4O12 is most elongated. Perpendicular magnetic anisotropy can be realized in compressively strained CeCu3Mn4O12 by inserting a small YCaAlO4 buffer layer. This trend of magnetic anisotropy in strained CeCu3Mn4O12 was in good agreement with theoretical calculations.

Perovskite-oxide Bi1–xPbxNiO3 for 0.60 ≤ x ≤ 0.80 was found to show a polar orthorhombic-to-nonpolar orthorhombic phase transition accompanied by negative thermal expansion. Bi1–xPbxNiO3 showed suc...

PbMO3 (M = 3d transition metals) family shows systematic variations in charge distribution and intriguing physical properties due to its delicate energy balance between Pb 6s and transition metal 3d orbitals. However, the detailed structure and physical properties of PbFeO3 remain unclear. Herein, we reveal that PbFeO3 crystallizes into an unusual 2ap × 6ap × 2ap orthorhombic perovskite super unit cell with space group Cmcm. The distinctive crystal construction and valence distribution of Pb2+0.5Pb4+0.5FeO3 lead to a long range charge ordering of the -A-B-B- type of the layers with two different oxidation states of Pb (Pb2+ and Pb4+) in them. A weak ferromagnetic transition with canted antiferromagnetic spins along the a-axis is found to occur at 600 K. In addition, decreasing the temperature causes a spin reorientation transition towards a collinear antiferromagnetic structure with spin moments along the b-axis near 418 K. Our theoretical investigations reveal that the peculiar charge ordering of Pb generates two Fe3+ magnetic sublattices with competing anisotropic energies, giving rise to the spin reorientation at such a high critical temperature., PbFeO3 is part of a family of lead based perovskites with many intriguing properties; however, difficulties in synthesis have hampered investigation. Here, the authors present a detailed study of the structure of PbFeO3 observing unique charge ordering and spin orientation among the constituent ions.

High-mobility two-dimensional carriers originating from surface Fermi arcs in magnetic Weyl semimetals are highly desired for accessing exotic quantum transport phenomena and for topological electronics applications. Here, we demonstrate high-mobility two-dimensional carriers that show quantum oscillations in magnetic Weyl semimetal SrRuO3 epitaxial films by systematic angle-dependent, high-magnetic field magnetotransport experiments. The exceptionally high-quality SrRuO3 films were grown by state-of-the-art oxide thin film growth technologies driven by machine-learning algorithm. The quantum oscillations for the 10-nm SrRuO3 film show a high quantum mobility of 3.5 × 103 cm2/Vs, a light cyclotron mass, and two-dimensional angular dependence, which possibly come from the surface Fermi arcs. The linear thickness dependence of the phase shift of the quantum oscillations provides evidence for the non-trivial nature of the quantum oscillations mediated by the surface Fermi arcs. In addition, at low temperatures and under magnetic fields of up to 52 T, the quantum limit of SrRuO3 manifests the chiral anomaly of the Weyl nodes. Emergence of the hitherto hidden two-dimensional Weyl states in a ferromagnetic oxide paves the way to explore quantum transport phenomena for topological oxide electronics.

Interface materials offer a means to achieve electrical control of ferrimagnetism at room temperature as was recently demonstrated in (LuFeO3)m/(LuFe2O4)1 superlattices. A challenge to understanding the inner workings of these complex magnetoelectric multiferroics is the multitude of distinct Fe centres and their associated environments. This is because macroscopic techniques characterize average responses rather than the role of individual iron centres. Here, we combine optical absorption, magnetic circular dichroism and first-principles calculations to uncover the origin of high-temperature magnetism in these superlattices and the charge-ordering pattern in the m = 3 member. In a significant conceptual advance, interface spectra establish how Lu-layer distortion selectively enhances the Fe2+ → Fe3+ charge-transfer contribution in the spin-up channel, strengthens the exchange interactions and increases the Curie temperature. Comparison of predicted and measured spectra also identifies a non-polar charge ordering arrangement in the LuFe2O4 layer. This site-specific spectroscopic approach opens the door to understanding engineered materials with multiple metal centres and strong entanglement., Understanding the inner workings of complex magnetoelectric multiferroics remains a challenge, as macroscopic techniques characterize average responses rather than the role of individual iron centers. Here, the authors reveal the origin of high-temperature magnetism in multiferroic superlattices.

Bi and Pb ions with charge degree of freedom depending on 6

The pyrochlore-type Ca2Bi2O7 and Sr2Bi2O7 have been synthesized from a low-temperature hydrothermal route using NaBiO3·nH2O as a starting material. The crystal structures of these compounds were refined using synchrotron powder X-ray diffraction data. The cell parameters were found to be a = 10.75021 (5) A and 10.94132 (6) A for Ca2Bi2O7 and Sr2Bi2O7, respectively. Density functional theory calculations showed the metallic band structure, but the negligible mixing of O2 2p bands with the A-site alkaline-earth-metal states and weak overlap with the conduction bands result in the semiconducting behavior.

Magnetic Weyl semimetals have novel transport phenomena related to pairs of Weyl nodes in the band structure. Although the existence of Weyl fermions is expected in various oxides, the evidence of Weyl fermions in oxide materials remains elusive. Here we show direct quantum transport evidence of Weyl fermions in an epitaxial 4d ferromagnetic oxide SrRuO3. We employ machine-learning-assisted molecular beam epitaxy to synthesize SrRuO3 films whose quality is sufficiently high to probe their intrinsic transport properties. Experimental observation of the five transport signatures of Weyl fermions—the linear positive magnetoresistance, chiral-anomaly-induced negative magnetoresistance, π phase shift in a quantum oscillation, light cyclotron mass, and high quantum mobility of about 10,000 cm2V−1s−1—combined with first-principles electronic structure calculations establishes SrRuO3 as a magnetic Weyl semimetal. We also clarify the disorder dependence of the transport of the Weyl fermions, which gives a clear guideline for accessing the topologically nontrivial transport phenomena., Despite various predictions, the evidence of Weyl fermions in oxide materials remains elusive. Here, the authors show evidence of Weyl fermions in quantum transport measurements in an epitaxial ferromagnetic oxide SrRuO3.

Despite several reports on the surface phase transformations from a layered to a disordered spinel and a rock-salt structure at the surface of the Ni-rich cathodes, the precise structures and compositions of these surface phases are unknown. The phenomenon, in itself, is complex and involves the participation of several contributing factors. Of these factors, transition metal (TM) ion migration toward the interior of the particle and hence formation of TM-densified surface layers, triggered by oxygen loss, is thermodynamically probable. Here, we simulate the thermodynamic phase equilibria as a function of TM ion content in the cathode material in the context of lithium nickel oxides, using a combined approach of first-principles density functional calculations, the cluster expansion method, and grand canonical Monte Carlo simulations. We developed a unified lattice Hamiltonian that accommodates not only rock-salt like structures but also topologically different spinel-like structures. Also, our model prov...

A single-phase multiferroic material is constructed, in which ferroelectricity and strong magnetic ordering are coupled near room temperature, enabling direct electric-field control of magnetism. Materials that exhibit coupled ferroelectric and magnetic ordering are attractive candidates for use in future memory devices, but such materials are rare and typically exhibit their desirable properties only at low temperatures. Julia Mundy and colleagues now describe and successfully implement a strategy for building artificial layered materials in which ferroelectricity and magnetism are both present, and coupled near room temperature. Materials that exhibit simultaneous order in their electric and magnetic ground states hold promise for use in next-generation memory devices in which electric fields control magnetism1,2. Such materials are exceedingly rare, however, owing to competing requirements for displacive ferroelectricity and magnetism3. Despite the recent identification of several new multiferroic materials and magnetoelectric coupling mechanisms4,5,6,7,8,9,10,11,12,13,14,15, known single-phase multiferroics remain limited by antiferromagnetic or weak ferromagnetic alignments, by a lack of coupling between the order parameters, or by having properties that emerge only well below room temperature, precluding device applications2. Here we present a methodology for constructing single-phase multiferroic materials in which ferroelectricity and strong magnetic ordering are coupled near room temperature. Starting with hexagonal LuFeO3—the geometric ferroelectric with the greatest known planar rumpling16—we introduce individual monolayers of FeO during growth to construct formula-unit-thick syntactic layers of ferrimagnetic LuFe2O4 (refs 17, 18) within the LuFeO3 matrix, that is, (LuFeO3)m/(LuFe2O4)1 superlattices. The severe rumpling imposed by the neighbouring LuFeO3 drives the ferrimagnetic LuFe2O4 into a simultaneously ferroelectric state, while also reducing the LuFe2O4 spin frustration. This increases the magnetic transition temperature substantially—from 240 kelvin for LuFe2O4 (ref. 18) to 281 kelvin for (LuFeO3)9/(LuFe2O4)1. Moreover, the ferroelectric order couples to the ferrimagnetism, enabling direct electric-field control of magnetism at 200 kelvin. Our results demonstrate a design methodology for creating higher-temperature magnetoelectric multiferroics by exploiting a combination of geometric frustration, lattice distortions and epitaxial engineering.

The pyrochlore-type Ca

The coupling between the magnetic and electric dipoles in multiferroic and magnetoelectric materials holds promise for conceptually novel electronic devices. This calls for the development of local probes of the magnetoelectric response, which is strongly affected by defects in magnetic and ferroelectric ground states. For example, multiferroic hexagonal rare earth manganites exhibit a dense network of boundaries between six degenerate states of their crystal lattice, which are locked to both ferroelectric and magnetic domain walls. Here we present the application of a magnetoelectric force microscopy technique that combines magnetic force microscopy with in situ modulating high electric fields. This method allows us to image the magnetoelectric response of the domain patterns in hexagonal manganites directly. We find that this response changes sign at each structural domain wall, a result that is corroborated by symmetry analysis and phenomenological modelling, and provides compelling evidence for a lattice-mediated magnetoelectric coupling. The direct visualization of magnetoelectric domains at mesoscopic scales opens up explorations of emergent phenomena in multifunctional materials with multiple coupled orders.

We present a dynamical mean-field theory study of the charge and orbital correlations in finite-size ${\mathrm{La}}_{0.5}{\mathrm{Ca}}_{0.5}{\mathrm{MnO}}_{3}$ (LCMO) nanoclusters. Upon nanostructuring LCMO to clusters of 3 nm diameter, the size reduction induces an insulator-to-metal transition in the high-temperature paramagnetic phase. This is ascribed to the reduction in charge disproportionation between Mn sites with different nominal valence [H. Das et al., Phys. Rev. Lett. 107, 197202 (2011)]. Here we show that upon further reducing the system size to nanoclusters of a few atoms, quantum confinement effects come into play. These lead to the opposite effect: the nanocluster turns insulating again and the charge disproportionation between Mn sites and the orbital polarization are enhanced. Electron doping by means of external gate voltage on few-atom nanoclusters is found to trigger a site- and orbital-selective Mott transition. Our results suggest that LCMO nanoclusters could be employed for the realization of technological devices, exploiting the proximity to the Mott transition and its control by size and gate voltage.

Using Raman spectroscopy, we investigate the lattice phonons, magnetic excitations, and magnetoelastic coupling in the distorted triangular-lattice Heisenberg antiferromagnet $\ensuremath{\alpha}{\text{-SrCr}}_{2}{\text{O}}_{4}$, which develops helical magnetic order below 43 K. Temperature-dependent phonon spectra are compared to predictions from density functional theory calculations which allows us to assign the observed modes and identify weak effects arising from coupled lattice and magnetic degrees of freedom. Raman scattering associated with two-magnon excitations is observed at 20 and 40 meV. These energies are in general agreement with our ab initio calculations of exchange interactions and earlier theoretical predictions of the two-magnon Raman response of triangular-lattice antiferromagnets. The temperature dependence of the two-magnon excitations indicates that spin correlations persist well above the N\'eel temperature.

Discovering materials that display a linear magnetoelectric (ME) effect at room temperature is a challenge. Such materials could facilitate devices based on the electric field control of magnetism. Here we present simple, chemically intuitive design rules to identify a class of bulk magnetoelectric materials based on the ``bicolor'' layering of $Pbnm$ ferrite perovskites, e.g., ${\mathrm{LaFeO}}_{3}/{\mathrm{LnFeO}}_{3}$ superlattices, Ln = lanthanide cation. We use first-principles density functional theory calculations to confirm these ideas. We elucidate the origin of this effect and show it is a general consequence of the layering of any bicolor $Pbnm$ perovskite superlattice in which the number of constituent layers are odd (leading to a form of hybrid improper ferroelectricity). Our calculations suggest that the ME effect in these superlattices is larger than that observed in the prototypical magnetoelectric materials ${\mathrm{Cr}}_{2}{\mathrm{O}}_{3}$ and ${\mathrm{BiFeO}}_{3}$. Furthermore, in these proposed materials, the strength of the linear ME coupling increases with the magnitude of the induced spontaneous polarization which is controlled by the La/Ln cation radius mismatch. We use a simple mean field model to show that the proposed materials order magnetically above room temperature.

Improper ferroelectricity (trimerization) in the hexagonal manganites RMnO$_3$ leads to a network of coupled structural and magnetic vortices that induce domain wall magnetoelectricity and magnetization neither of which, however, occurs in the bulk. Here we combined first-principles calculations, group-theoretic techniques, and microscopic spin models to show how the trimerization not only induces a polarization but also a bulk magnetization and bulk magnetoelectric (ME) effect. This results in the existence of a bulk linear ME vortex structure or a bulk ME coupling such that if direction of polarization reverses so does magnetization. To measure the predicted ME vortex, we suggest RMnO$_3$ under large magnetic field. We suggest a family of materials, the hexagonal RFeO$_3$ ferrites, also display the predicted phenomena in their ground state., Comment: 19 pages, 11 figures, 5 tables

Modern lithium-ion batteries using layered R-3m intercalation positive electrodes have insufficient practical capacity and energy density to meet the future demands of portable electronics, and electric vehicles. If the complete, reversible, theoretical capacity upon full delithiation of these materials could be accessed while retaining high voltages and a narrow voltage swing, a significant advancement in energy density could be achieved. Although, full delithiation of most layered compounds has been known for decades, the failure modes that prevent practical cycle life are still in question. This paper focuses on a model R-3m layered compound of Li[Ni0.8Co0.15Al0.05]O2 (NCA) and explores the failure modes at the surface and subsurface utilizing a unique combination of operando microcalorimetry / electrochemical impedance spectroscopy , high resolution transmission electron microscopy, electron energy loss spectroscopy, x-ray photo electron microscopy, x-ray absorption spectroscopy, hard x-ray photoelectron spectroscopy, and x-ray diffraction. The development of operando microcalorimetry (isothermal and DSC mode) enables simultaneous measurement of the heat flux, current, and impedance, while controlling the environmental temperature and the electrochemical testing parameters. Although surface changes are known in NCA, we explore the evolution of the surface and subsurface at extreme levels of delithiation and take efforts to isolate the failure modes induced by cycling vs. static transitions. The progression of the surface and subsurface structure and chemistry is found to be much more complex than previously identified and has direct implications to impedance development throughout the electrochemical cell. Specific attention was given to surface catalyzed triggers of the surface and subsurface failure modes, evolution of surface and subsurface phase transformations, and comments on the broad applicability of our findings to other layered compounds.

A combination of density functional theory calculations, many-body model considerations, and magnetization and electron-spin-resonance measurements shows that the multiferroic FeTe2O5Br should be described as a system of alternating antiferromagnetic S = 5/2 chains with strong Fe-O-Te-O-Fe bridges weakly coupled by two-dimensional frustrated interactions, rather than the previously reported tetramer model. The peculiar temperature dependence of the incommensurate magnetic vector can be explained in terms of interchain exchange striction being responsible for the emergent net electric polarization.

The search for materials displaying a large magnetoelectric effect has occupied researchers for many decades. The rewards could include not only advanced electronics technologies, but also fundamental insights concerning the dielectric and magnetic properties of condensed matter. In this article, we focus on the magnetoelectric effect in transition metal oxides and review the manner in which first-principles calculations have helped guide the search for (and increasingly, predicted) new materials and shed light on the microscopic mechanisms responsible for magnetoelectric phenomena., 24 pages, 12 figures

Motivated by recent experimental results, we study the effect of size reduction on half-doped manganite, ${\mathrm{La}}_{0.5}{\mathrm{Ca}}_{0.5}{\mathrm{MnO}}_{3}$, using the combination of density-functional theory (DFT) and dynamical mean-field theory (DMFT). We find that upon size reduction the charge-ordered antiferromagnetic phase, observed in bulk, is destabilized, giving rise to the stability of a ferromagnetic metallic state. Our theoretical results, carried out on a defect-free nanocluster in isolation, establish the structural changes that follow upon size reduction to be responsible for this. Our study further points out the effect of size reduction to be distinctively different from application of hydrostatic pressure. Interestingly, our $\mathrm{DFT}+\mathrm{DMFT}$ study additionally reports the correlation-driven stability of the charge-orbitally ordered state in bulk ${\mathrm{La}}_{0.5}{\mathrm{Ca}}_{0.5}{\mathrm{MnO}}_{3}$, even in the absence of long-range magnetic order.

We construct an effective spin Hamiltonian for YMn${}_{2}$O${}_{5}$ through analysis of first-principles density-functional theory results. Using our first-principles-derived spin Hamiltonian we calculate the magnon dispersion of this compound and compare with the experimentally measured spectra probed using inelastic neutron scattering. Our first-principles-derived set of magnetic interaction parameters show the importance of the Mn1-Mn2 interaction along the $b$ axis, which was ignored in the literature. We provide justification in favor of our first-principles-derived parameters.

Motivated by recent experimental results, we study the effect of size reduction on half-doped manganite, La(0.5)Ca(0.5)MnO(3), using the combination of density-functional theory (DFT) and dynamical mean-field theory (DMFT). We find that upon size reduction the charge-ordered antiferromagnetic phase, observed in bulk, is destabilized, giving rise to the stability of a ferromagnetic metallic state. Our theoretical results, carried out on a defect-free nanocluster in isolation, establish the structural changes that follow upon size reduction to be responsible for this. Our study further points out the effect of size reduction to be distinctively different from application of hydrostatic pressure. Interestingly, our DFT+DMFT study additionally reports the correlation-driven stability of the charge-orbitally ordered state in bulk La(0.5) Ca(0.5) MnO(3), even in the absence of long-range magnetic order.

The natural mineral azurite Cu$_3$(CO$_3$)$_2$(OH)$_2$ is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments: low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material., Comment: final version to appear in Phys. Rev. Lett.; 10 pages, 9 figures, 4 tables (including supplementary material)

Hamiltonian constructed in a first principles manner, we explored the origin of magnetism and the T-c trend in Cr-based double perovskite series, Sr2CrB'O-6 (B' = W/Re/Os). Our study shows that the apparently puzzling T-c trend in Sr2CrB'O-6 (B' = W/Re/Os) series can be understood in terms of the interplay of the hybridization driven mechanism and the superexchange mechanism.

A new charge-ordered magnetically frustrated mixed-metal fluoride with a pyrochlore-related structure has been synthesized and characterized. The material, RbFe2F6 (RbFe2+Fe3+F6) was synthesized through mild hydrothermal conditions. The material exhibits a three-dimensional pyrochlore-related structure consisting of corner-shared Fe2+F6 and Fe3+F6 octahedra. In addition to single crystal diffraction data, neutron powder diffraction and magnetometry measurements were carried out. Magnetic data clearly reveal strong antiferromagnetic interactions (a Curie-Weiss temperature of -270 K) but sufficient frustration to prevent ordering until 16 K. No structural phase transformation is detected from the variable temperature neutron diffraction data. Infrared, UV -vis, thermogravimetric, and differential thermal analysis measurements were also performed. First-principles density functional theory (DFT) electronic structure calculations were also done. Crystal data: RbFe2F6, orthorhombic, space group Pnma (No. 62), a = 7.0177(6) {\AA}, b = 7.4499(6) {\AA}, c = 10.1765(8) {\AA}, V = 532.04(8) {\AA}3, Z = 4.

Using first-principles density functional calculations, we study the interplay of ferroelectricity and polar discontinuities in a range of 1-1 oxide superlattices, built out of ferroelectric and paraelectric components. Studies have been carried out for a varied choice of chemical composition of the components. We find that, when polar interfaces are present, the polar discontinuities induce off- centric movements in the ferroelectric layers, even though the ferroelectric is only one unit cell thick. The distortions yield non-switchable polarizations, with magnitudes comparable to those of the corresponding bulk ferroelectrics. In contrast, in superlattices with no polar discontinuity at the interfaces, the off-centric movements in the ferroelectric layer are usually suppressed. The details of the behavior and functional properties are, however, found to be sensitive to epitaxial strain, rotational instabilities and second-order Jahn-Teller activity, and are therefore strongly in uenced by the chemical composition of the paraelectric layer., Comment: 7 pages, 2 figures

Using first-principles density-functional calculations, together with exact diagonalization of Fe-Mo Hamiltonian constructed in a first-principles Wannier-function basis, we studied the electronic structure of La-doped double-perovskite compound ${\text{Sr}}_{2}{\text{FeMoO}}_{6}$. Our calculation shows stabilization of kinetic-energy-driven antiferromagnetic phase for La-rich compounds, in agreement with the results obtained on the basis of previous model calculations.

We have performed angle-resolved photoemission spectroscopy measurements and first-principles electronic-structure calculations on the electron-doped high-${T}_{c}$ superconductors (HTSCs) $L{n}_{1.85}{\text{Ce}}_{0.15}{\text{CuO}}_{4}$ ($Ln=\text{Nd}$, Sm, and Eu). The observed Fermi surface and band dispersion show such changes that with decreasing ionic size of $L{n}^{3+}$ (increasing chemical pressure), the curvature of the Fermi surface or $\ensuremath{-}{t}^{\ensuremath{'}}/t$ decreases, where $t$ and ${t}^{\ensuremath{'}}$ are transfer integrals between the nearest-neighbor and next-nearest-neighbor Cu sites, respectively, explaining the apparently inconsistent behavior seen in the hole-doped HTSC ${\text{La}}_{2\ensuremath{-}x}{\text{Sr}}_{x}{\text{CuO}}_{4}$ under epitaxial strain. Around the node, the antiferromagnetic gap is opened with increasing chemical pressure. We propose that the nodal gap opening is possibly due to the decrease in $\ensuremath{-}{t}^{\ensuremath{'}}/t$ through the improved nesting, leading to the decrease in ${T}_{c}$.

Using $N\text{th}$ order muffin-tin-orbital-based downfolding technique in combination with dynamical mean field theory, we investigate the correlated electronic structure of ${\text{La}}_{2}{\text{CuO}}_{4}$ in the so-called ``$T$'' and ``${T}^{\ensuremath{'}}$'' crystal structure which serve as the parent compounds for the hole-doped and electron-doped high ${T}_{c}$ compounds. ${\text{La}}_{2}{\text{CuO}}_{4}$, which naturally forms in $T$ structure, has been reported to made to form in ${T}^{\ensuremath{'}}$ structure by means of special thin-film synthesis technique of replacing La by isovalent $RE$ $(RE=\text{Y},\text{Lu},\text{Sm},\text{Gd}\dots{})$ ions [A. Tsukada et al., Solid State Commun. 133, 427 (2005)]. The experimental studies on ${T}^{\ensuremath{'}}$-structured ${\text{La}}_{2}{\text{CuO}}_{4}$ reveal contrasting properties to that in $T$ structure, which we examine by means of electronic structure calculations. Our dynamical mean field calculations show introduction of correlation effect to the one-electron band structure of ${T}^{\ensuremath{'}}$- and $T$-structured ${\text{La}}_{2}{\text{CuO}}_{4}$, providing metallic solution in one case $({T}^{\ensuremath{'}})$ and insulating solution to another $(T)$.

Using first-principles electronic structure calculations based on the $N\text{th}$ order muffin-tin orbital (NMTO)-downfolding technique, we derived the low-energy spin model for ${\text{CuTe}}_{2}{\text{O}}_{5}$. Our study reveals that this compound is a two-dimensional coupled spin-dimer system with the strongest Cu-Cu interaction mediated by two O-Te-O bridges. We checked the validity of our model by computing the magnetic susceptibility with quantum Monte Carlo technique and comparing it with available experimental data. We also present magnetization and specific-heat results which may be compared with future experimental investigations. Our derived model provides an alternative scenario to a recently proposed model for this compound [Phys. Rev. B 74, 174421 (2006)]. The situation needs to be settled in terms of further experimental investigations.

Using first-principles density functional calculations, we study the electronic and magnetic properties of the ferromagnetic insulating double perovskite compound La2NiMnO6, which has been reported to exhibit an interesting magnetic field sensitive dielectric anomaly as a function of temperature. Our study reveals the existence of very soft infrared active phonons that couple strongly with spins at the Ni and Mn sites through modification of the superexchange interaction. We suggest that these modes are the origin for the observed dielectric anomaly in La2NiMnO6.