Related papers: $\textit{Ab-initio}$ study of $\textit{A}BiO_3$ ($…
BaFe2Se3 is a potential superconductor material exhibiting transition at 11 K and ambient pressure. Here we extended the structural and performed electrical resistivity measurements on this compound up to 51 GPa and 20 GPa, respectively, in…
Several decades after the discovery of superconductivity in bismuthates, the strength of their electron-phonon coupling and its evolution with doping remain puzzling. To clarify these issues, polycrystalline hole-doped…
We propose a microscopic description of the bond-disproportionated insulating state in the bismuth perovskites $X$BiO$_3$ ($X$=Ba, Sr) that recognizes the bismuth-oxygen hybridization as a dominant energy scale. It is demonstrated using…
A first principles embedded cluster approach is used to calculate O chemical shielding tensors, sigma, in prototypical transition metal oxide ABO_3 perovskite crystals. Our principal findings are 1) a large anisotropy of sigma between…
Superconducting and structural phase transitions in a pyrochlore oxide Cd2Re2O7 are studied under high pressure by x-ray diffraction and electrical resistivity measurements. A rich P-T phase diagram is obtained, which contains at least two…
The layered antiferromagnet FePS$_3$ has been shown to undergo a structural transition under pressure linked to an insulator-metal transition, with two incompatible models previously proposed for the highest-pressure structure. We present a…
Advancing the functional performance of bismuth ferrite (BiFeO$_3$) requires precise control over phase stability and microstructure, challenges often complicated by secondary phase formation within the Bi$_2$O$_3$-Fe$_2$O$_3$ system. In…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an in-depth first-principle study on the well-known…
Phase transitions in metal halide perovskites triggered by external provocations produce significantly different material properties, providing a prodigious opportunity for a comprehensive applications. In the present study, the first…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
The local structure of high pressure BaTiO$_3$ has been interrogated by neutron total scattering methods, up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal and rhombohedral distortion modes…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of…
Despite the technological significance of the tetragonal PbTiO3 for the piezoelectric transducer industry, its high pressure behaviour is quite controversial as two entirely different scenarios, involving pressure induced (1) morphotropic…
We present a computational study of PbCoO$_3$ at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in form of density functional theory + $U$ (DFT+$U$) and + dynamical mean-field theory…
After more than a century of studies on the optical properties of Bi3+ ions, the assignment of the nature of the emissions and the bands of the absorption spectra remain ambiguous. Here, we report an insight into the spectroscopy of…
The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c-axis. Under hydrostatic pressure…