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Kagome superconductors featuring topologically nontrivial band structures have attracted extensive research interest. FeSn and CoSn is a new kind of kagome material with intrinsic magnetism, which suppresses the emergence of…
Ab initio linear-response calculations are reported of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
Inspired by recent predictions of superconductivity in B-C framework clathrates, we employ density functional theory to explore potential superconductors among hexagonal hydride-substituted compounds with compositions XB$_8$C, XB$_7$C$_2$,…
A one-dimensional Bose-Einstein condensate may experience nonlinear periodic modulations known as "cnoidal waves". We argue that such structures represent promising candidates for the study of supersolidity-related phenomena in a…
Recently, the superconducting transition temperature Tc = 287 K has been experimentally obtained in the material composed of carbon, sulfur, and hydrogen under the high pressure of 267 GPa. The material structure is unknown yet, where the…
For the stationary hydrodynamic model for semiconductors with sonic boundary, represented by Euler-Poisson equations, it possesses the various physical solutions including interior subsonic solutions/interior supersonic solutions/shock…
The superconducting properties of two recently synthesized ternary silicides with unit formula $X_4$CoSi ($X=$ Nb, Ta) are investigated through \textit{ab initio} calculations combined with Eliashberg theory. Interestingly, their crystal…
The paper presents results of a comprehensive study from first principles into the properties of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon spectra, isotherms, Hugoniots, sound velocities, relative…
The stability of atomic intercalated carbon $K_{4}$ crystals, XC$_{2}$ (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by geometry optimization and frozen phonon analysis based on…
Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS$_2$, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict…
We report investigations of molybdenum nitride (MoN) thin films with different thickness and disorder and with superconducting transition temperature 9.89 K $\ge{T_c}\ge$ 2.78 K. Using terahertz frequency-domain spectroscopy we explore the…
Recently, Bi-based compounds have attracted attentions because of the strong spin-orbit coupling (SOC). In this work, we figured out the role of SOC in ABi$_{3}$ (A=Sr and Ba) by theoretical investigation of the band structures, phonon…
By virtue of their open network structures and low densities, metal--organic frameworks (MOFs) are soft materials that exhibit elastic instabilities at low applied stresses. The conventional strategy for improving elastic stability is to…
It is shown that the superconducting intermetallic compound MgB2 possesses a narrow, partly filled "superconducting band" with Wannier functions of special symmetry in its band structure. This result corroborates previous observations about…
One-dimensional (1D) electron-hole (e-h) systems in a high-density regime is investigated by means of bozonization techniques. It turned out that the systems are insulating even at the high density limit and that the exciton Mott transition…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
Mono- and bi-alkali antimonides, X$_2$YSb (X and Y from Group I), are promising for next-generation electron emitters due to their capability of producing high-quality electron beams. However, these materials are not yet well understood, in…
Based on first-principles calculations, we demonstrate that 1H/2H-phase transition metal dichalcogenides MX2 (M=Nb,Ta; X=S,Se,Te) are unconventional metals, which have an empty-site band of $A_1'@1e$ elementary band representation at the…