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Superconductor research has traditionally depended on experiments and theoretical approaches. However, the rapid advancement of data-driven methods and machine learning (ML) has opened avenues for accelerating superconductor discovery.…

Finding viable superconducting materials is of interest to the physics community as the superconductors are the playground to manifest many appealing quantum phenomena. This work exemplifies an end-to-end materials discovery towards novel…

The quest to create superconductors with higher transition temperatures is as old as superconductivity itself. One strategy, popular after the realization that (conventional) superconductivity is mediated by phonons, is to chemically…

We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…

On the basis of the model that was successfully applied to KC8, RbC8, and CsC8 in 1982, we have calculated the superconducting transition temperature Tc for CaC6 and YbC6 to find that the same model reproduces the observed Tc in those…

The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…

A stability criterion is worked out for the superconducting phase. The validity of a prerequisite, established previously for persistent currents, is thereby confirmed. Temperature dependence is given for the specific heat and concentration…

The strong coupling between lattice modes and charges which leads to the formation of charge density waves in materials such as the transition-metal dichalcogenides may also give rise to superconductivity in the same materials, mediated by…

Here we report further investigation on the thermodynamic, and transport properties, and the first assessment of theoretical calculations for the BiS2-layered Bi3O2S3 superconductor. The polycrystalline sample is synthesized with the…

Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…

Using ab initio methods, we have studied the electron-phonon interaction in compressed, body-centered cubic (bcc) yttrium, which is predicted to be stable at 280 GPa [Melsen et al, Phys. Rev. B 48, 15574 (1993)]. We find that compressed,…

We discover superconductivity in cubic W3Re2C with chiral structure and the superconducting transition temperature Tc is about 6.2 K. Detailed characterizations and analysis indicate that W3Re2C is a bulk type-II BCS superconductor with…

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…

Engineering materials with high thermal conductivity are of fundamental interest for efficiently dissipating heat in micro/nanoelectronics. Using first principles computations we report an ultra-high thermal conductivity of 2090 Wm-1K-1…

Hydrogen-rich superhydrides are promising high-Tc superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g. LaH10 at 170 GPa…

Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have…

The emergence of high transition temperature (Tc) superconductivity in strongly correlated materials remains a major unsolved problem in physics. High-Tc materials, such as cuprates, are generally complex and not easily tunable, making…

A recent report that sulfur hydride under pressure is an electron-phonon superconductor with a Tc of 190 K has been met with much excitement although it is yet to be confirmed. Based on several electron-phonon spectral density functions…

Solid state lithium- and sodium-ion batteries utilize solid ionicly conducting compounds as electrolytes. However, the ionic conductivity of such materials tends to be lower than their liquid counterparts, necessitating research efforts…

Superconductivity (SC) was experimentally observed for the first time in antimony polyhydride. The diamond anvil cell combined with laser heating system was used to synthesize the antimony polyhydride sample at high pressure and high…