Related papers: Correlation Effects on Magnetic Structure and Latt…

By means of in situ synchrotron X-ray diffraction and Raman spectroscopy under hydrostatic pressure, we investigate the structural stability of the quadruple perovskite LaMn7O12. At 34 GPa, the data unveil a first-order structural phase…

We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…

We investigate the magnetic behavior of the 6H-perovskite dimer lattice Ba$_3$Zn$_{1-x}$Ca$_x$Ru$_2$O$_9$ using analytical theory, density functional theory, inelastic neutron scattering, and modeling of historical magnetization and…

We present results based on local spin density calculations of a computational search for half-metallic (HM) antiferromagnetic (AFM) materials within the class of double perovskite structure oxides LaM'M''O3 that incorporate open shell 3d…

We report a neutron powder diffraction study of $R$Mn$_7$O$_{12}$ quadruple perovskite manganites with $R$ = La, Ce, Nd, Sm, and Eu. We show that in all measured compounds concomitant magnetic ordering of the $A$ and $B$ manganese…

By means of neutron powder diffraction, we investigated the effect of the polar Bi$^{3+}$ ion on the magnetic ordering of the Mn$^{3+}$ ions in BiMn$_3$Mn$_4$O$_{12}$, the counterpart with \textit{quadruple} perovskite structure of the…

We investigate spin-dependent electronic states of antiferromagnetic (AFM) lanthanum chromite (LaCrO$_3$), lanthanum manganite (LaMnO$_3$), and lanthanum ferrite (LaFeO$_3$) using spin-polarized first-principles density functional theory…

We report on the high pressure synthesis of BiMn$_7$O$_{12}$, a manganite displaying a "quadruple perovskite" structure. Structural characterization of single crystal samples shows a distorted and asymmetrical coordination around the Bi…

The atomic and magnetic structures of (Cu$X$)LaNb$_2$O$_7$ ($X$=Cl and Br) are investigated using the density-functional calculations. Among several dozens of examined structures, an orthorhombic distorted $2\times 2$ structure, in which…

Charge and orbital ordering behaviors in the half doped bi-layered compound LaSr2Mn2O7 have been studied by resonant and non-resonant X-ray scattering. Three different order parameters, which correspond to the A-type antiferromagnetic, a…

The role of lattice dynamics in unconventional high-temperature superconductivity is still vigorously debated. Theoretical insights into this problem have long been prevented by the absence of an accurate first-principles description of the…

Dielectric study on Ca3Mn2O7 features relaxor-like segmented dynamics below the antiferromagnetic ordering. Dipolar relaxations of different origin are spectrally resolved exhibiting distinct H-field alterations. This identifies their…

We have deployed density functional theory, Wannier function analysis and mean-field calculations to investigate the double-double perovskite compound CaMnCrSbO_{6}. The crystallographically non-equivalent Mn atoms in the unit cell have…

We investigate the binding surface along the Bain path and phonon dispersion relations for the cubic phase of the ferromagnetic binary alloys Fe3X (X = Ni, Pd, Pt) for L12 and DO22 ordered phases from first principles by means of density…

The magnetic and electronic modifications induced at the interfaces in (SrMnO$_{3}$)$_{n}$/(LaMnO$_{3}$)$_{2n}$ superlattices have been investigated by linear and circular magnetic dichroism in the Mn L$_{2,3}$ x-ray absorption spectra.…

Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite LaWN$_3$. Lattice dynamics calculations indicate that the ground-state structure belongs to space group $R3c$. Two competitive…

Recent years have seen tremendous progress in experimental techniques to create uniaxial strain. Motivated by these advances we investigate the effect of uniaxial strain on LaMnO$_3$ employing ab-initio dynamical mean-field theory, and put…

We report a comprehensive investigation of Ln2NiIrO6 (Ln = La, Pr, Nd) using thermodynamic and transport properties, neutron powder diffraction, resonant inelastic x-ray scattering, and density functional theory (DFT) calculations to…

In metal-organic-framework (MOF) perovskites, both magnetic and ferroelectric orderings can be readily realized by compounding spin and charge degrees of freedom. The hydrogen bonds that bridge the magnetic framework and organic molecules…

Dynamical properties of the lattice structure was studied by optical spectroscopy in ACr2O4 chromium spinel oxide magnetic semiconductors over a broad temperature region of T=10-335K. The systematic change of the A-site ions (A=Mn, Fe, Co,…