Related papers: Electronic and structural transition in $La_{0.2} …
EuTiO_{3} undergoes a structural phase transition from cubic to tetragonal at T_S = 282 K which is not accompanied by any long range magnetic order. However, it is related to the oxygen ocathedra rotation driven by a zone boundary acoustic…
We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and…
The crystal and magnetic structure of La_{1-x}Sr_{1+x}MnO_4 (0<x<0.7) has been studied by diffraction techniques and high resolution capacitance dilatometry. There is no evidence for a structural phase transition like those found in…
The crystal structure and the magnetism of BaMn$_2$O$_3$ have been studied by thermodynamic and by diffraction techniques using large single crystals and powders. BaMn$_2$O$_3$ is a realization of a $S = 5/2$ spin ladder as the magnetic…
Effects of the structural distortion associated with the $\rm OsO_6$ octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the $5d^3$ compound NaOsO$_3$ are investigated using the density…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
The (SrTiO$_3$)$_m$/(SrVO$_3$)$_n$ $d^0-d^1$ multilayer system is studied with first principles methods through the observed insulator-to-metal transition with increasing thickness of the SrVO$_3$ layer. When correlation effects with…
We report a comprehensive neutron diffraction study of the crystal structure and magnetic order in a series of single-crystal and powder samples of SrFeO$_{3-\delta}$ in the vacancy range $0 \leq \delta \leq 0.23$. The data provide detailed…
It has been generally accepted that the threshold structure observed in the oxygen K edge X-ray absorption spectrum in 3d transition metal oxides represents the electronic structure of the 3d transition metal. There is, however, no…
The candidate magnetoelectric Pb3Mn7O15 has a structure consisting of 1/3 filled Kagome layers linked by ribbons of edge-sharing octahedra in the stacking direction. Previous reports have indicated a complex hexagonal-orthorhombic…
We have calculated the discrete low-energy electronic structure in LaMnO3 originating from the atomic-like states of the strongly correlated 3d4 electronic system occurring in the Mn3+ ion. We take into account very strong intra-atomic…
We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a cathode of solid oxide fuel…
We have investigated the dielectric anomalies associated with spin ordering transitions in the tetragonal spinel Mn$_3$O$_4$, using thermodynamic, magnetic, and dielectric measurements. We find that two of the three magnetic ordering…
We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…
La0.4Pr0.3Ca0.1Sr0.2MnO3 has been investigated as a potential candidate for room temperature magnetic refrigeration. Results from X-ray powder diffraction reveal an orthorhombic structure with Pnma space group. The electronic and chemical…
Phase transition materials such as NdNiO3 (NNO) when coupled with low damping ferromagnets such as La$_{0.67}$Sr$_{0.33}$MnO$_3$ (LSMO) can lead to new multi-functional material systems harnessing the interplay of charge, spin and orbital…
We report a study of spin waves in hole-doped ferromagnetic La7/8Sr1/8MnO3, in the metallic state (165K) below TC (181K) and through the puzzling metal-insulator transition which occurs at TO'O''=159K. They reveal very unusual excitations.…
Detailed structural measurements were conducted on a new perovskite, ScMnO3, and on orthorhombic LuMnO3. Complementary density functional theory (DFT) calculations were carried out, and predict that ScMnO3 possesses E-phase magnetic order…
The structure and magnetic properties of Mn1+xV2-xO4 (0<x<=1), a complex frustrated system, were investigated by heat capacity, magnetization, x-ray diffraction, and neutron diffraction measurements. For x<=0.3, a cubic-to-tetragonal (c >…
Temperature dependences of a magnetic and an orbital Bragg reflection at the Mn L2 and L3 edges of La0.5Sr1.5MnO4 have been collected. The temperature evolution of the orbital reflection depend strongly on the x-ray energy and reflects the…