Related papers: Stability of Metallic Structure in Compressed Soli…
The crystal structure, superconducting properties, and electronic structure of a novel superconducting 122-type antimonide, BaPt$_2$Sb$_2$, have been investigated by measurements of powder X-ray diffraction patterns, electrical resistivity,…
A recent ab initio investigation of Na-C binary compounds under moderate pressures has uncovered a possible stable NaC$_4$ superconductor with an estimated critical temperature up to 41K. We revisit this promising binary system by…
Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…
The static and dynamic properties of liquid Si at high-pressure have been studied using the orbital free ab-initio molecular dynamics method. Four thermodynamic states at pressures 4, 8, 14 and 23 GPa are considered. The calculated static…
The crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground…
Thermal stability and phase transformation of conductive $\alpha$-$(\mathrm{Al}_{0.16}\mathrm{Ga}_{0.84})_{2}\mathrm{O}_{3}/\mathrm{Ga}_{2}\mathrm{O}_{3}$ heterostructures on sapphire substrates were investigated using in situ…
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…
Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…
Tuning superconductivity in topological materials by means of chemical substitution, electrostatic gating, or pressure is thought to be an effective route towards realizing topological superconductivity with their inherent Majorana…
A sequence of structural transitions occurring in the quasi-one-dimensional (1D) 3d1 system BaVS3 at low temperature was investigated by high resolution synchrotron X-ray diffraction. The orthorhombic Cmc21 structure of the…
Intrinsic magnetic topological insulators provide an ideal platform to achieve various exciting physical phenomena. However, this kind of materials and related research are still very rare. In this work, we reported the electronic and…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
The crystal structure of barium-germanium clathrate Ba6Ge25 was studied using neutron powder diffraction in the temperature range 20-300K. The compound was found to be cubic (S.G. P4_1 23) in the entire temperature range. However, the…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
We report on the structural and superconducting properties of the intermetallic compound BaGaGe. We find that this material undergoes a structural second-order phase transition from the distorted AlB$_2$-type structure (1H, $a$ = 4.3254(2)…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
In this work we used $\textit{ab-initio}$ random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-throughput structural relaxations were accelerated using a…