Related papers: Electronic Temperature-Driven Phase Stability and …
We extend the solid-state nudged elastic band method to handle a non-conserved order parameter - in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the…
The pressure dependencies of the magnetic and superconducting transitions, as well as that of the superconducting upper critical field are reported for single crystalline EuRbFe$_4$As$_4$. Resistance measurements were performed under…
Pressure-induced changes in the Fermi surface of Cd up to 40 GPa are studied using highly accurate density-functional theory calculations. The topology of Fermi surface changes at pressures of 2, 8, 12 , 18 and 28 GPa indicating electronic…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
At room temperature, bismuth undergoes several structural transitions with increasing pressure before taking on a body-centered cubic (bcc) phase at approximately 8 GPa. The bcc structure is stable to the highest measured pressure and its…
We investigated numerically the high-temperature/high-pressure phase diagram of Xenon as modelled through the exp-6 interaction potential, which is thought to provide a reliable description of the thermal behaviour of rare gases under…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
Measurements of the electric resistivity $\rho(T)$ under pressure up to 8 GPa were performed on high-quality single-crystals of the Yb-based heavy fermion system $\beta$-YbAlB$_4$ in the temperature range $2<T<$ 300 K. In the resistivity…
The thermodynamic critical field $B_{\rm c}$ provides direct access to the superconducting condensation energy, yet its pressure dependence has been studied much less extensively than that of the transition temperature. Here,…
All solid phases of bismuth under pressure, but one, have been experimentally found to superconduct. From Bi-I to Bi-V, avoiding Bi-IV, they become superconductors and perhaps Bi-IV may also become superconductive. To investigate the…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
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…
The high-pressure growth technique is a vital approach that facilitates the stabilization of new phases and allows for meticulous control of structural parameters, which significantly impact electronic and magnetic properties. We present a…
A general calculation of high pressure induced transition temperature (T c) increases for oxide superconductors gives a good description for the Hg-Ba-Ca-Cu-O system. Predictions are made of the maximum T^ cP theo =163, 154, and 111K…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
In a superconductor electrons form pairs and electric transport becomes dissipation-less at low temperatures. Recently discovered iron based superconductors have the highest superconducting transition temperature next to copper oxides. In…
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…
We report the results of resistance measurements under pressure up to $4.2\,\mathrm{GPa}$ on single-crystalline $\mathrm{CaSb}_2$ , which shows the maximum of superconducting transition temperature $T_\mathrm{c}$ at $3.1\,\mathrm{GPa}$. At…
Iron-based superconductors, a cornerstone of low-temperature physics, have been the subject of numerous theoretical models aimed at deciphering their complex behavior. In this study, we present a comprehensive approach that amalgamates…
Effects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy (TaNb)$_{0.67}$(HfZrTi)$_{0.33}$ are studied in the pressure range 0 - 100 GPa. The electronic structure is…