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Discovery of high-temperature superconductivity in hydrogen-rich compounds has fuelled the enthusiasm for finding materials with more promising superconducting properties among hydrides. However, the ultrahigh pressure needed to synthesize…
Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
We estimate a statistical model to predict the superconducting critical temperature based on the features extracted from the superconductor's chemical formula. The statistical model gives reasonable out-of-sample predictions: $\pm 9.5$ K…
An ab-initio investigation of structural parameters, elastic, electronic, thermodynamic and optical properties of MAX phases Nb2AC (A = S, Sn) has been carried out by the plane wave psedudopotential method based on density functional theory…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
First principles computational methods can predict the superconducting critical temperature $T_{\mathrm{c}}$ of conventional superconductors through the electron-phonon spectral function. Full convergence of this quantity requires Brillouin…
Ever since BCS theory was first formulated it was recognized that a large electronic density of states at the Fermi level was beneficial to enhancing $T_c$. The A15 compounds and the high temperature cuprate materials both have had an…
Superconductivity was recently reported in several quasicrystalline systems. These are materials which are structurally ordered, but since they are not translationally invariant, the usual BCS theory does not apply. At the present time, the…
The BCS results for the superconducting gap $\Delta$ and $T_C$ are obtained from a one-particle model. Superconductivity appears when the electronic energy gains of the band structure surpass the energy needed for atomic vibrations or…
We find new mechanism of superconductivity beyond the spin-fluctuation theory, the standard model for unconventional superconductivity in the weak coupling approach, where Kondo fluctuations result in multi-gap superconductivity around an…
This chapter gives an overview of the progress in the field of computational superconductivity. Following the MgB2 discovery (2001), there has been an impressive acceleration in the development of methods based on Density Functional Theory…
Superconductivity has been observed in doped SrTiO$_3$ at charge-carrier densities below 10$^{18}$ cm$^{-3}$, where the density of states at the Fermi level of the itinerant electrons is several orders of magnitude lower than that of…
The HfV$_2$Ga$_4$ compound was recently reported to exhibit unusual bulk superconducting properties, with the possibility of multiband behavior. To gain insight into its properties, we performed ab-initio electronic structure calculations…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Two-dimensional semiconductor-superconductor heterostructures form the foundation of numerous nanoscale physical systems. However, measuring the properties of such heterostructures, and characterizing the semiconductor in-situ is…
Some of the highest-transition-temperature superconductors across various materials classes exhibit linear-in-temperature `strange metal' or `Planckian' electrical resistivities in their normal state. It is thus believed by many that this…
The Eliashberg theory of superconductivity accounts for the fundamental physics of conventional electron-phonon superconductors, including the retardation of the interaction and the effect of the Coulomb pseudopotential, to predict the…