Related papers: First-principles studies on electrical resistivity…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
We investigate the equation of state and elastic properties of nonmagnetic hcp iron at high pressures and high temperatures using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient…
We investigate the equation of state and elastic properties of hcp iron at high pressures and high temperatures using first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. We calculate…
We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation…
We compute the thermal conductivity and electrical resistivity of solid hcp Fe to pressures and temperatures of Earth's core. We find significant contributions from electron-electron scattering, usually neglected at high temperatures in…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
The amount of heat transport from the core, which constrains the dynamics and thermal evolution of the region, depends on the transport properties of iron. Ohta et al.(2016) and Konopkova et al.(2016) measured electrical resistivity and…
High pressure electrical resistivity and x-ray diffraction experiments have been performed on Fe single crystals. The crystallographic investigation provides direct evidence that in the martensitic $bcc \rightarrow hcp$ transition at 14 GPa…
We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and…
A recent experiment by Shimizu et al. has provided evidence of a superconducting phase in hcp Fe under pressure. To study the pressure-dependence of this superconducting phase we have calculated the phonon frequencies and the…
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110]…
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT).…
We study superconductivity in Boron using first-principles LAPW calculations, the rigid-muffin-tin approximation and the McMillan theory. Our results point to an electron-phonon mechanism producing transition temperatures near 10K at high…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
The coexistence pressure of two phases is a well-defined point at fixed temperature. In experiment, however, due to non-hydrostatic stresses and a stress-dependent potential energy barrier, different measurements yield different ranges of…
We have studied the high-pressure iron bcc to hcp phase transition by simultaneous X-ray Magnetic Circular Dichroism (XMCD) and X-ray Absorption Spectroscopy (XAS) with an X-ray dispersive spectrometer. The combination of the two techniques…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
The magnetic field-pressure-temperature (H-P-T) phase diagram for first order antiferromagnetic (AFM) to ferromagnetic (FM) transition in Fe49(Rh0.93Pd0.07)51 has been constructed using resistivity measurements under simultaneous…