Related papers: $\textit{Ab-initio}$ study of $\textit{A}BiO_3$ ($…
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…
We report a room-temperature optical reflectivity study performed on [112]-oriented Cd$_3$As$_2$ single crystals over a broad energy range under external pressure up to 10 GPa. The abrupt drop of the band dispersion parameter…
Pressure-induced superconductivity and its relation to corresponding Hall coefficient (RH) have been reported for Bi2Te3, one of known topological insulators. A full phase diagram is presented which shows a complex dependence of the…
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…
Anomalous low temperature electronic and structural behaviour has been discovered in PbRuO3. The structure (space group Pnma, a = 5.56314(1), b = 7.86468(1), c = 5.61430(1) A) and metallic conductivity at 290 K are similar to those of…
Germanates are often used as structural analogs of planetary silicates. We have explored the high-pressure phase relations in Mg$_2$GeO$_4$ using diamond anvil cell experiments combined with synchrotron x-ray diffraction and computations…
Pb$_2$CoOsO$_6$ is a newly synthesized polar metal in which inversion symmetry is broken by the magnetic frustration in an antiferromagnetic ordering of Co and Os sublattices. The coupled magnetic and structural transition occurs at 45 K at…
We report the pressure dependence of perovskite distortions in rare-earth (R) orthochromites (RCrO3) probed using Raman scattering in order to investigate the origin of structural transition from orthorhombic Pnma to rhombohedral R-3C phase…
We examine the discontinuous first-order superfluid $^3$He A to B transition in the vicinity of the polycritical point (2.232 mK and 21.22 bar). We find path-dependent transitions: cooling at fixed pressure yields a well defined transition…
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: {Bi-In, Bi-Mg,…
Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…
Materials may behave in non-expected ways when subject to unexpected conditions. For example, when Bi was turned into an amorphous phase (\textit{a}-Bi) unexpectedly it became a superconductor at temperatures below $10$ K. We provided an…
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…
High-pressure induced structural transition from zircon-type phase into scheelite-type phase in YVO$_4$ is studied using ab initio calculations. Several structures with compressed volumes are evaluated, where for every considered volume the…
Vanadium sesquioxide, V2O3, is a prototypical metal-to-insulator system where, in temperature-dependent studies, the transition always coincides with a corundum-to-monoclinic structural transition. As a function of pressure, V2O3 follows…
We have systematically searched for the ground state structures of bismuth hydrides based on evolutionary algorithm method and particle swarm optimization algorithm method. Given only rich-hydrogen region, except for BiH$_{3}$, other…
SrMoO4 was studied under compression up to 25 GPa by angle-dispersive x-ray diffraction. A phase transition was observed from the scheelite-structured ambient phase to a monoclinic fergusonite phase at 12.2(9) GPa with cell parameters a =…
We report on the crystal growth and characterization of ABi3 (A=Ba,Sr) superconductors. Single crystals of both compounds were grown by the self-flux technique. BaBi3 crystallized in a tetragonal structure with space group P4/mmm and SrBi3…
ABO3 oxides with the perovskite-related structures are attracting significant interest due to their promising physical and chemical properties for many applications requiring tunable chemistry, including fuel cells, catalysis, and…
Contradictory results of high-pressure studies in cubic bixbyite-type indium oxide (c-In2O3) at room temperature (RT) have motivated us to perform high-pressure powder x-ray diffraction and Raman scattering measurements in this material. On…