Related papers: First-principles prediction of phase transition of…
Group theoretical aspects of the three temperature-dependent and temperature-reversible experimentally observed phase transitions in the KNbO3 crystal (cubic-tetragonal, tetragonal-orthorhombic, orthorhombic-rhombohedral) in the framework…
We study the lattice dynamics effects on the phase stability and magnetocrystalline anisotropy (MCA) energy of CaCu$_5$-type YCo$_5$ at finite temperatures using first-principles calculations based on density functional theory (DFT).…
Hafnia (HfO2) is a silicon-compatible dielectric material, yet stabilizing its desired but metastable ferroelectric phase remains challenging. Phase stability predictions by density functional theory (DFT) have provided crucial guidance,…
The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction.…
We present results from a detailed experimental investigation of LaFeAsO, the parent material in the series of "FeAs" based oxypnictide superconductors. Upon cooling this material undergoes a tetragonal-orthorhombic crystallographic phase…
Density-functional simulations are used to calculate structural properties and high-symmetry phonons of the hypothetical cubic phase, the stable orthorhombic phase and an intermediate tetragonal phase of magnesium silicate perovskite. We…
The floating-zone method with different growth ambiances has been used to selectively obtain hexagonal or orthorhombic DyMnO$_{3}$ single crystals. The crystals were characterized by X-ray powder diffraction of ground specimen and a…
We develop the phenomenological theory for uniaxial ferromagnets, and derive explicit formulae for their magnetostriction (MS) and magnetic anisotropy energy (MAE) generated by the magnetoelastic (ME) effects. An analysis of the…
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…
Phonons in single crystals of PrFeAsO_{1-y} are investigated using high-resolution inelastic x-ray scattering and ab initio pseudopotential calculations. Extensive measurements of several samples at temperatures spanning the magnetic…
On the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhombic and tetragonal phases of Ca3Mn2O7 were investigated and…
The crystal structure of SmFeAsO has been investigated by means of Rietveld refinement of high resolution synchrotron powder diffraction data collected at 300 K and 100 K. The compound crystallizes in the tetragonal P4/nmm space group at…
We used low-temperature synchrotron x-ray diffraction to investigate the structural phase transitions of Fe1+yTe in the vicinity of a tricitical point in the phase diagram. Detailed analysis of the powder diffraction patterns and…
We study the magnetic and lattice contributions to the thermal conductivity of electrically insulating strongly spin-orbit coupled magnetically ordered phases on a two-dimensional honeycomb lattice using the Kitaev-Heisenberg model.…
The magnetic and structural properties of MnAs are studied with ab initio methods, and by mapping total energies onto a Heisenberg model. The stability of the different phases is found to depend mainly on the volume and on the amount of…
Orientational phase transitions are investigated within the Heisenberg model with single-site anisotropy. The temperature dependence of the cone angle is calculated within the spin-wave theory. The role of the quantum renormalizations of…
We present a comprehensive magnetic and structural phase diagram for $\mathrm{Y_{1-x}Lu_xBaCo_4O_7}$, established through neutron diffraction and magnetization measurements. Our results outline the evolution of various nuclear structures,…
Rare-earth (RE) compounds have been of enormous interest in condensed matter physics as a platform for the exploration of interesting physical phenomena. Here, we report the successful single crystal growth of HoB$_{2}$, which exhibits a…
We investigate the importance of quantum orbital fluctuations in the orthorhombic and monoclinic phases of the Mott insulators LaVO3 and YVO3. First, we construct ab-initio material-specific t2g Hubbard models. Then, by using dynamical…
Structural and magnetization studies were carried out on Dy1-xYxCo5 [x = 0, 0.2, 0.4, 0.6, 0.8, 1] compounds which crystallize in the hexagonal CaCu5-type structure. Lattice parameters and unit-cell volume increase with Y concentration.…