Related papers: Electronic Temperature-Driven Phase Stability and …
Since there is both strong electron-phonon coupling during a ferroelectric/FE transition and superconducting/SC transition, it has been an important topic to explore superconductivity from the FE instability. Sn$_2$P$_2$Se$_6$ arouses broad…
Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and…
We study the temperature dependence of the conductivity of the 2D electronic solid. In realistic samples, a domain structure forms in the solid and each domain randomly orients in the absence of the in-plane field. At higher temperature,…
Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical…
It is demonstrated that the transition temperature (Tc) of high-Tc superconductors is determined by their layered crystal structure, bond lengths, valency properties of the ions, and Coulomb coupling between electronic bands in adjacent,…
Energetics of the fcc ($\gamma$) - bcc ($\alpha$) lattice transformation by the Bain tetragonal deformation is calculated for both magnetically ordered and paramagnetic (disordered local moment) states of iron. The first-principle…
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 electric resistivity $\rho(T)$ under hydrostatic pressure up to 8 GPa was measured above 2 K using a high-quality single crystal of the Yb-based heavy fermion system $\beta$-YbAlB$_4$. We found pressure-induced magnetic ordering above…
Thermal conductivity of the most abundant element in the planetary core, Iron (Fe) is measured up to Earth's outer core pressure $\sim 120$ GPa. The measurements are carried out using the laser heated diamond anvil cell facility, where the…
We present extensive numerical studies to determine the phase diagrams of cubic and hexagonal blue phases in an electric field. We confirm the earlier prediction that hexagonal phases, both 2 and 3 dimensional, are stabilized by a field,…
The electronic property and magnetic susceptibility of Ce$_3$Pd$_3$Bi$_4$ were systemically investigated from 18 K to 290 K for varying values of cell-volume using dynamic mean-field theory coupled with density functional theory. By…
Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…
Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We study the nucleation and growth of the hexagonal-close-packed…
We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The…
Superconductivity in the recently proposed ground-state structures of atomic metallic hydrogen is investigated over the pressure range 500 GPa to 3.5 TPa. Near molecular dissociation, the electron--phonon coupling $\lambda$ and renormalized…
We report on a novel approach to dynamic compression of materials that bridges the gap between previous static- and dynamic- compression techniques, allowing to explore a wide range of pathways in the pressure-temperature space. By…
Understanding the phase behavior of semiconductor materials is important for applications in solid state physics and nanoscience. Accurate experimental data is often difficult to obtain due to strong kinetic effects. In this work, we…
Using the self-consistent Hartree-Fock approximation, we study the compressibility instability of the interacting electrons in bilayer graphene. The chemical potential and the compressibility of the electrons can be significantly altered by…
The superconducting transition temperatures of high-Tc compounds based on copper, iron, ruthenium and certain organic molecules are discovered to be dependent on bond lengths, ionic valences, and Coulomb coupling between electronic bands in…
In the immediate vicinity of the critical temperature (T$_c$) of a phase transition, there are fluctuations of the order parameter, which reside beyond the mean-field approximation. Such critical fluctuations usually occur in a very narrow…