相关论文: First-principles calculations of phase transition,…

tructural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and…

Elemental gallium can exist in several phases under ambient conditions. The stable $\alpha$ phase has a superconducting transition temperature, $T_c$, of 0.9~K. By contrast, the $T_c$ of the metastable $\beta$ phase is around 6~K. To…

A 2D temperature-dependent effective potential is calculated for the interacting longitudinal and transverse $L-$phonons of $\beta$ zirconium in the frozen-phonon model. The effective potentials obtained for different temperatures are used…

The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…

We have investigated the phonon, elastic and thermodynamic properties of L1$_{2}$ phase Al$_{3}$Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that…

The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically…

We present a density functional theory investigation of the pressure dependent structural, electronic, mechanical, thermophysical, vibrational, and optical properties of the intermetallic Kagome compound ZrRe2. The calculated ground-state…

Superconductivity is observed with critical temperature $T_{c}$ = 2.0 K in self-flux-grown single crystals of $CaBi_{2}$. This material adopts the $ZrSi_{2}$ structure type with lattice parameters a = 4.696(1) $\AA$, b = 7.081(2) $\AA$ and…

The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…

Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…

Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…

Measurements of temperature-dependent resistance and magnetization under hydrostatic pressures up to 2.13 GPa are reported for single-crystalline, superconducting BaBi$_3$. A temperature - pressure phase diagram is determined and the…

The paper presents the first-principle calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of…

First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed…

Two recent experiments [M. Somayazulu $et$ $al$., Phys. Rev. Lett. ${\bf 122}$, 027001 (2019) and A. P. Drozdov $et$ $al$., Nature ${\bf 569}$, 528 (2019)] reported the discovery of superconductivity in the fcc phase of LaH$_{10}$ at a…

Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…

A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…

By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…

From first-principles calculations, we predict four new intercalated hexagonal $X$BC ($X$=Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic.…

We report a comprehensive investigation of the pressure effects on the magnetotransport properties of the topological material ZrTe5 within 1 to 8 GPa pressure range. With increasing pressure, the characteristic peak (Tp) in its electrical…