Related papers: First-principles prediction of superconductivity i…
The discovery of superconductivity in Magnesium Diborate (MgB$_2$) has stimulated great interest in the search of new superconductors with similar lattice structures. Unlike cuprate or iron-based superconductors, MgB$_2$ is indisputably a…
Pursuit of superconductivity in light-element systems at ambient pressure is of great experimental and theoretical interest. In this work, we combine a machine learning (ML) method with first-principles calculations to efficiently search…
Boron in MgB_2 forms layers of honeycomb lattices with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with…
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…
We report the discovery of superconductivity at 2.3 K in Zr5Sb3, the first superconducting member in the large compound family of the Mn5Si3-structure type. Transport, magnetic, and calorimetric measurements and band structure calculations…
From first-principles calculations, we predict four new intercalated hexagonal $X$BC ($X$=Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic.…
We investigate the structural, electronic, and superconducting properties of a hexagonal BP3 monolayer using first-principles calculations combined with anisotropic Migdal-Eliashberg theory. The optimized structure exhibits a stable,…
We report a detailed study of the electronic and structural properties of the 39K superconductor \mgbtwo and of several related systems of the same family, namely \mgalbtwo, \bebtwo, \casitwo and \cabesi. Our calculations, which include…
The electronic structure, stability, electron phonon coupling and superconductivity of the non-oxide perovskite MgCNi$_3$ are studied using density functional calculations. The band structure is dominated by a Ni $d$ derived density of…
We present a comprehensive first-principles investigation of a hypothetical cubic Pm-3m phase of the ternary hydride NaAlH3, focusing on its lattice dynamics, electronic structure, and electron-phonon-mediated superconducting properties at…
We analyze superonductivity in MgB$_2$ observed below $T_c=39$ K resulting from electron-phonon coupling involving a mode at $\hbar \omega_1 = 24$ meV and most importantly the in-plane B-B $E_{2g}$ vibration at $\hbar \omega_2=67$ meV. The…
A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…
The band structure of the new perovskite-like superconductor MgCNi$_{3}$ was studied by the self-consistent FP-LMTO method. The superconducting properties of MgCNi$_{3}$ are associated with an intensive peak in the density of Ni3d states…
This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, with pressure induced alterations in electronic band…
We have investigated electronic structures of a newly discovered antiperovskite superconductor MgCNi$_3$ and related compounds MgBNi$_3$ and MgNNi$_3$. In MgCNi$_3$, a peak of very narrow and high density of states is located just below…
Heavy carbon doping of MgB$_2$ is studied by first principles electronic structure studies of two types, an ordered supercell (Mg(B$_{1-x}$C$_{x}$)$_{2}$,x=0.0833) and also the coherent potential approximation method that incorporates…
In the recent years, three-dimensional (3D) high-temperature superconductors at ultrahigh pressure have been reported, typical examples are the polyhydrides H$_{3}$S, LaH$_{10}$, and YH$_{9}$, etc. To find high-temperature superconductors…
We demonstrate the effect of bandstructure on the superconducting properties of Pb by calculating the strong-coupling features in the optical conductivity, $\sigma(\omega)$, due to the electron-phonon interaction. The importance of momentum…
Boron-rich lithium borocarbides are promising candidates for phonon-mediated high-temperature superconductors due to their metallic $\sigma$-bonding electrons. Here, we use the cluster expansion method to identify energetically stable…
Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the…