Related papers: Pressure-Induced Mechanical Instabilities in Cubic…
The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…
Shock compression of silicon (Si) under extremely high pressures (>100 Mbar) was investigated by using two first-principles methods of orbital-free molecular dynamics (OFMD) and path integral Monte Carlo (PIMC). While pressures from the two…
On the basis of the pseudopotential plane-wave(PP-PW) method and the local-density-functional theory(LDFT), this paper studies energetics, stress-strain relation, stability and ideal strength of $\beta $-SiC under various loading modes,…
The effects of pressure on the superconducting properties of a Bi-based layered superconductor La2O2Bi3Ag0.6Sn0.4S6, which possesses a four-layer-type conducting layer, have been studied through the electrical resistance and magnetic…
This paper examines the effect of temperature on the structural stability and mechanical properties of 20 layered (10,10) single walled carbon nanotubes (SWCNTs) under tensile loading using an O(N) tight binding molecular dynamics (TBMD)…
Very high applied pressure induces superconductivity with the transition temperature ($T_c$) exceeding 19 K in elemental yttrium, but relatively little is known about the nature of that superconductivity. From point-contact spectroscopy…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
The influence of hydrostatic pressure up to P=1.05 GPa on resistivity R, excess conductivity ${\sigma}'(T)$ and pseudogap ${\Delta}*(T)$ is studied in slightly doped single crystals of YBa2Cu3O7-${\delta} (Tc=49.2 K, {\delta}~ 0.5)$. The…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
Pressure dependence of the thermodynamic critical field $B_{\mathrm{c}}$ in elemental aluminum was studied by means of the muon-spin rotation/relaxation technique. Pressure enhances the deviation of $B_{\mathrm{c}}(T)$ from the parabolic…
We study the effects of strong electron-electron interactions on the surface of cubic topological Kondo insulators (such as samarium hexaboride, SmB$_6$). Cubic topological Kondo insulators generally support three copies of massless Dirac…
Recent studies have predicted that magnetic EuCd2As2 can host several different topological states depending on its magnetic order, including a single pair of Weyl points. Here we report on the bulk properties and band inversion induced by…
We investigate the behavior of amorphous silicon under hydrostatic compression using molecular simulations. During compression, amorphous silicon undergoes a discontinuous nonequilibrium transition from a low-density to a high-density…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Recent pump-probe experiments demonstrate the possibility that Dirac materials may be driven into transient excited states describable by two chemical potentials, one for the electrons and one for the holes. Given the Dirac nature of the…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
We present in this paper the thermodynamics of superconducting PdH and PdD under pressure. We make use of a general method to calculate the thermodynamics under pressure within the Migdal-Eliashberg theory. We have considered the crystal…
With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
The thermodynamic properties of the superconducting state induced in metallic molecular hydrogen under the influence of pressure 347 GPa were determined. In particular, it has been shown that the critical temperature ($T_{C}$) changes in…