Related papers: Elastic stability of Ga$_2$O$_3$: Addressing the $…
The chemical, structural, mechanical, and dynamical stabilities of the $\alpha$- and $\beta$-Ga$_2$O$_3$ are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon…
We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
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…
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…
Phase transitions in metastable $\alpha$-, $\kappa(\epsilon)$-, and $\gamma$-Ga$_2$O$_3$ films to thermodynamically stable $\beta$-Ga$_2$O$_3$ during annealing in air, N$_2$, and vacuum have been systematically investigated via in-situ…
The elasticity, dynamic properties, and superconductivity of $\alpha$, $\omega$, and $\beta$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $\alpha$ and…
The stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into…
Monoclinic $\beta$-Ga$_2$O$_3$, a promising wide band gap semiconducting material, exhibits complex, anisotropic diffusional characteristics and mass transport behavior as a results of its low symmetry crystal structure. From…
In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…
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…
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…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
Layered $\alpha$-In$_2$Se$_3$has been studied using a concomitant in-situ synchrotron angle dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature. Helium, that remains…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
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…
In this study, we investigate the effect of Mg incorporation on the relative phase stability of the four primary Ga$_2$O$_3$ polymorphs using density functional theory (DFT) calculations, with the goal of rationalizing experimental…
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…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
The semiconducting oxide $\beta$-Gallium Oxide ($\beta$-Ga$_{2}$O$_{3}$) possesses a monoclinic unit cell whose low symmetry generally leads to anisotropic physical properties. For example, its electrical conductivity is generally described…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…