Related papers: Towards In Silico Mining for Superconductors -- Cu…
The dielectric function method for superconductivity has been applied to SrTiO$_{3}$ accounting for the non-parabolic dispersion of charge carriers in the conduction band and for the dispersion of optical phonons based on density functional…
A density-functional formalism for superconductivity {\em and} magnetism is presented. The resulting relations unify previously derived Kohn-Sham equations for superconductors and for non-collinear magnetism. The formalism, which…
Predicting high temperature superconductors has long been a great challenge. A major difficulty is how to predict the transition temperature Tc of superconductors. Recently, progress in material informatics has led to a number of machine…
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…
Although the BCS theory of superconductivity is a well established theory, we have shown that the phenomenology predicted by this model is much richer than previously believed. By releasing the constraint that the attraction band is…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Theory of superconductivity in two-band non-adiabatic systems with strong electron correlations in the linear approximation over non-adiabaticity is built in the article. Having assumed weak electron-phonon interaction analytical…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
The thermoelectric properties of a semiconduct quantum dot chain (SQDC) connected to metallic electrodes are theoretically investigated in the Coulomb blockade regime. An extended Hubbard model is employed to simulate the SQDC system…
During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the prediction of spin state energetics is often unsatisfactory. By…
We investigated the accelerated prediction of the thermal conductivity of materials through end- to-end structure-based approaches employing machine learning methods. Due to the non-availability of high-quality thermal conductivity data, we…
We present a review of theoretical investigations into the Kohn-Luttinger nonphonon superconductivity mechanism in various 3D and 2D repulsive electron systems described by the Fermi-gas, Hubbard, and Shubin-Vonsovsky models. Phase diagrams…
We re-examine the tunneling data on A15 superconductors by performing a generalized McMillan-Rowell tunneling inversion that incorporates a nonconstant electronic density of states obtained from band-structure calculations. For Nb3Sn, we…
In the framework of four-band model of superconductivity in iron arsenides proposed by Barzykin and Gor'kov we analyze the gap ratios on hole - like and electron - like Fermi - surface cylinders. It is shown that experimentally observed…
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with…
Grain boundaries play a critical role in applications of superconducting Nb$_3$Sn: in dc applications, grain boundaries preserve the material's inherently high critical current density by pinning flux, while in ac applications grain…
A detailed analysis is given of the effects of common and recurring approximations used in conventional superconductivity theories on the condensation energy values, whose magnitudes are notoriously smaller than those of other energies as…
Recently, the films of the Ruddlesden-Popper (RP) nickelate superconductors, in which the (La,Pr)$_3$Ni$_2$O$_7$ system exhibits a remarkable transition temperature $T_c$ exceeding 40 K, were synthesized at ambient pressure. We…
Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with…
We discuss the mechanisms of unconventional superconductivity and superfluidity in 3D and 2D fermionic systems with purely repulsive interaction at low densities. We construct phase diagrams of these systems and find the areas of the…