相关论文: Electronic, vibrational, and electron-phonon coupl…
The nature of the lattice instability connected to the structural transition and superconductivity of (Sr,Ca)$_3$Ir$_4$Sn$_{13}$ is not yet fully understood. In this work density functional theory (DFT) calculations of the phonon…
We performed high pressure x-ray diffraction (XRD), Raman, and transport measurements combined with first-principles calculations to investigate the behavior of tin diselenide (SnSe$_2$) under compression. The obtained single-crystal XRD…
The structural stability and phonon properties of SnSe/SnS superlattices at finite temperatures have been studied using machine learning force field molecular dynamics and the anharmonic phonon approach. The vertical SnSe/SnS superlattice…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
The electronic structure, Fermi surface and elastic properties of the iso-structural and iso-electronic LaSn$_3$ and YSn$_3$ intermetallic compounds are studied under pressure within the framework of density functional theory including…
Phonon measurements in the A15-type superconductors were complicated in the past because of the unavailability of large single crystals for inelastic neutron scattering, e.g., in the case of Nb$_3$Sn, or unfavorable neutron scattering…
Tetragonal Ta2Se is a layered, Ta-rich chalcogenide that departs from conventional MX2 transition-metal dichalcogenides by hosting dense Ta-Ta networks capped by Se square-net layers. Here, we present a unified first-principles…
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…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…
The strong coupling between lattice modes and charges which leads to the formation of charge density waves in materials such as the transition-metal dichalcogenides may also give rise to superconductivity in the same materials, mediated by…
Layered SnAs-based Zintl compounds exhibit a distinctive electronic structure, igniting extensive research efforts in areas of superconductivity, topological insulators and quantum magnetism. In this paper, we systematically investigate the…
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…
Understanding the complexities of electronic and magnetic ground states in solids is one of the main goals of solid-state physics. Materials with the canonical ThCr$_2$Si$_2$-type structure have proved particularly fruitful in this regards,…
The binary compound SnSe exhibits record high thermoelectric performance, largely because of its very low thermal conductivity. The origin of the strong phonon anharmonicity leading to the low thermal conductivity of SnSe is investigated…
Interfacial superconductivity (IS) has been a topic of intense interest in the condensed matter physics, due to its unique properties and exotic photoelectrical performance. However, there are few reports about IS systems consisting of two…
Both SnS and SnSe have been experimentally and theoretically confirmed as topological crystalline insulators in native rocksalt structure. Here, phononic structure, thermodynamical properties and temperature dependent electron-phonon…
Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…
Suppressing of an ordered state that competes with superconductivity is one route to enhance superconducting transition temperatures. Whereas the effect of suppressing magnetic states is still not fully understood, materials featuring…
The electronic structures, lattice dynamics, and magnetic properties of crystal {\beta}-FeSe under hydrostatic pressure have been studied by using the first-principles electronic structure calculations with van der Waals (vdW) corrections.…
We present a study of the electronic structure, phonon frequencies and electron-phonon coupling in hcp Sc under pressure. The electron-phonon coupling constant is found to increase steadily with pressure in the hcp phase, until the pressure…