相关论文: Thermodynamic stability of Li-B-C compounds from f…

We observed superconductivity ($T_{c}$ $\simeq$2-3 K) in Li$_{x}$RhB$_{y}$ intermetallics wherein $x$ and $y$ vary over a wide compositional range. The crystal structure consists of cubic unit-cell ($a$ $\simeq$ 12.1 \AA ) with…

We investigate topological phases in two-dimensional Bi/Sb honeycomb crystals considering planar, buckled, freestanding and deposited on a substrate structures. We use the multi-orbital tight-binding model and compare results with density…

We employ ab initio modeling to investigate the possibility of attaining high-temperature conventional superconductivity in ambient-pressure materials based on the known MgB$_2$C$_2$ and recently proposed thermodynamically stable NaBC…

Evolutionary searches predicted a number of ternary phases that could be synthesized at pressures of 100-300~GPa. $P6_3/mmc$ CaSH$_2$, $Pnma$ CaSH$_2$, $Cmc2_1$ CaSH$_6$, and $I\bar{4}$ CaSH$_{20}$ were composed of a Ca-S lattice along with…

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$_2$,…

Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…

The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…

We report the results of the first-principles calculation on the intermediate compounds of LiBH$_4$. The stability of LiB$_3$H$_8$ and Li$_2$B$_n$H$_n (n=5-12)$ has been examined with the ultrasoft pseudopotential method based on the…

The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…

Although the metalization of semiconductor bulk LiBC has been experimentally achieved, various flaws, including the strong lattice distortion, the uncontrollability of phase transition under pressure, usually appear. In this work, based on…

Using density-functional-based methods, we show that the hole-doped Li_{x}BC and Na_{x}BC in P6_{3}/mmc crystal structure and C_{x} in graphite structure are capable of showing superconductivity, possibly with a T_{c} much higher than that…

Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…

We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…

We report the crystal structures and superconductivity (SC) of LaPt$_{x}$Si$_{2-x}$ ($0.5 \leq x \leq 1.0$) that are solid solutions of LaSi$_{2}$ and LaPtSi with centrosymmetric tetragonal ($I4_{1}/amd$, $D_{4h}^{19}$, \#141) and…

Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of…

LiBC, a semiconducting ternary borocarbide constituted of the lightest elements only, has been synthesized and characterized by x-ray powder diffraction, dielectric spectroscopy, and conductivity measurements. Utilizing an infrared…

Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…

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…

The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…

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…