Related papers: $\sigma$ bands driven high-temperature superconduc…
This paper presents theoretical and experimental studies on the superconductivity of Pb${_{0.64}}$Bi$_{0.36}$ alloy, which is a prototype of strongly coupled superconductors and exhibits one of the strongest coupling under ambient pressure…
Compressed hydrides are promising candidates for high-temperature superconductivity, yet achieving simultaneous structural stability and high-Tc at low pressures remains challenging. Here, we introduce a new mechanism for accomplishing this…
Motivated by the recent discovery of high-temperature superconductivity in bilayer La$_3$Ni$_2$O$_7$ under pressure, we study its electronic properties and superconductivity due to strong electron correlation. Using the inversion symmetry,…
Metal borides have been considered as potential high-temperature superconductors since the discovery of record-holding 39 K superconductivity in bulk MgB2. In this work, we identified a superconducting yet thermodynamically stable F43m…
Using density functional theory calculations we show that the recently-synthesized, superhard diamond-like BC$_5$ is superconducting with a critical temperature of the same order than that of MgB$_2$. The average electron-phonon coupling is…
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…
Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity are composed mainly of H2 fragments. Through a systematic…
Ever since the high thermal conductivity in cubic boron arsenide (c-BAs) was predicted theoretically by Lindsay et. al in 2013, countless studies have zeroed in on this particular material. Most recently, c-BAs has been confirmed…
High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered…
Hydrogen-based superconductors provide a route to the long-sought goal of room-temperature superconductivity, but the high pressures required to metallize these materials limit their immediate application. For example, carbonaceous sulfur…
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…
Employing the density-functional theory with local density approximation, we show that the fully hydrogenated monolayer-hexagonal boron nitride (H$_2$BN) has a direct-band gap of 2.96 eV in the blue-light region while the pristine…
We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and superconducting properties of halogen-functionalized Mo2YX2 (Y = C, N; X = F, Cl, Br, I) MXene monolayers. Density functional theory…
Monolayer semiconductors of group-VA elements (As, Sb, Bi) with graphenelike buckled structure offer a potential to achieve nanoscale electronic, optoelectronic and thermoelectric devices. Motivated by recently-fabricated Sb monolayer, we…
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal…
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…
Using the {\it ab initio} anisotropic Eliashberg theory including Coulomb interactions, we investigate the electron-phonon interaction and the pairing mechanism in the recently-reported superconducting Ca-intercalated bilayer graphene. We…
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$_2$,…
Recently, high-temperature superconductivity (HTSC) is found in the La$_3$Ni$_2$O$_7$/SrLaAlO$_4$ ultrathin film with critical temperature $T_c$ above the McMillan limit at ambient pressure (AP). It is eager to enhance $T_c$ of…
First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a carbonaceous sulfur hydride material under pressure.…