相关论文: High-pressure order-disorder transition in Mg$_2$S…
Spin crossover of iron is of central importance in solid Earth geophysics. It impacts all physical properties of minerals that altogether constitute $\sim 95$ vol\% of the Earth's lower mantle: ferropericlase [(Mg,Fe)O] and Fe-bearing…
Ferropericlase (Mg,Fe)O is a major lower mantle mineral, and studying its properties is a fundamental step toward understanding the Earth's interior. Here, we performed a first-principles investigation on the properties of iron as an…
In order to clarify phase relation of Zn2SiO4 system, first-principles DFT calculations of 11 phases were conducted. We confirmed that phases III and IV are retrograde phases. Instead, Na2CrO4- and Ag2CrO4-structured phases are most likely…
We investigate the consequences of non-ideal chemical interaction between silicate and overlying hydrogen-rich envelopes for rocky planets using basic tenets of phase equilibria. Based on our current understanding of the temperature and…
Magnetometry, electrical transport, and neutron scattering measurements were performed on single crystals of the Fe^{4+}-containing perovskite-related phase Sr_3Fe_2O_7-x as a function of oxygen content. Although both the crystal structure…
The self-interaction corrected local spin density (SIC-LSD) formalism and the standard GGA treatment of the exchange-correlation energy have been applied to study the collapse of the magnetic moment of Fe impurities in MgO. The system…
The magnetic susceptibility, crystal and magnetic structures, and electronic structure of double perovskite Sr2ScOsO6 are reported. Using both neutron and x-ray powder diffraction we find that the crystal structure is monoclinic P21/n from…
In recent years, A-site ordered half-doped double-perovskite manganites $\rm RBaMn_2O_6$ (R=rare earth) have attracted much attention due to their remarkable physical properties and a prospect of application as magnetoresistance,…
The origin of successive phase transitions observed in the layered perovskite $\alpha$-Sr$_2$CrO$_4$ is studied by the density-functional-theory-based electronic structure calculation and mean-field analysis of the proposed low-energy…
Changes in atomic coordination numbers at high pressures are fundamental to condensed-matter physics because they initiate the emergence of unexpected structures and phenomena. Silicon is capable of forming eight-, nine-, and…
The structure and ground state electronic structure of the recently synthesized SrPdO$_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW…
We report the single-crystal X-ray analysis and magnetic properties of a new double-layered perovskite antiferromagnet, Cs$_3$Cu$_2$Cl$_4$Br$_3$. This structure is composed of Cu$_2$Cl$_4$Br$_3$ double layers with elongated CuCl$_4$Br$_2$…
Effect of hydrostatic pressure and magnetic field on electrical resistance of the Kondo-like perovskite manganese oxide, La$_{0.1}$Ce$_{0.4}$Sr$_{0.5}$MnO$_3$ with a ferrimagnetic ground state, have been investigated up to 2.1 GPa and 9 T.…
The evolution of charge and orbital ordering phenomena in optimally-doped \textit{RE}\textsubscript{5/8}Ca\textsubscript{3/8}MnO\textsubscript{3} (RECMO, \textit{RE} $=$ rare-earth) manganite perovskites has been investigated through…
The influence of pressure on the hydrogen bond ordering in the perovskite metal-organic framework [(CH3)2NH2]Mn(HCOO)3 has been investigated by dielectric, pyroelectric adn magnetic measurements in a piston-cylinder cell. Under ambient…
Based on Kitaev-Heisenberg model with Dzyaloshinskii-Moriya (DM) interactions, we studied nature of possible magnetic phases in frustrated hyperkagome iridate, Na$_4$Ir$_{3}$O$_8$ (Na-438). Using Monte-Carlo simulation, we showed that the…
Room temperature angle-dispersive x-ray diffraction measurements on zircon-type EuVO4, LuVO4, and ScVO4 were performed up to 27 GPa. In the three compounds we found evidence of a pressure-induced structural phase transformation from zircon…
We perform density functional calculations of the equilibrium 57Fe/54Fe ratios for ferrous iron dissolved in periclase and MgSiO3 perovskite at the pressures and temperatures of the Earth's mantle. Pressure increases the partitioning of…
Roles of orbital degree of freedom of Mn ions in phase transition as a function of temperature and hole concentration in perovskite manganites are studied. It is shown that the orbital order-disorder transition is of the first order in the…
The electrical conductivity of high-pressure silicates profoundly influences the interior dynamics of rocky planets. Employing the Kubo-Greenwood formalism, we perform ab initio calculations of electronic conductivity in Fe-bearing…