Related papers: Possible high-temperature superconductors predicte…
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…
Over the last few years, Sr$_2$IrO$_4$, a single-layer member of the Ruddlesden-Popper series iridates, has received much attention as a close analog of cuprate high-temperature superconductors. Although there is not yet firm evidence for…
We predict Co-based chalcogenides with a diamond-like structure can host unconventional high temperature superconductivity (high-$T_c$). The essential electronic physics in these materials stems from the Co layers with each layer being…
Superconductivity is one of the most amazing properties that metallic conductors exhibit. Electrical resistance is completely eliminated below the critical temperature (Tc), which is the most important parameter in superconductivity. Since…
The discoveries of superconductivity in the heavily-boron doped semiconductors diamond (C:B) in 2004 and silicon (Si:B) in 2006 have renewed the interest in the physics of the superconducting state of doped semiconductors. Recently, we…
High temperature superconductivity in cuprate superconductors is generally considered to be generated from doping the Mott insulators. The fundamental nature of the doped parent compounds as well as the microscopic origin of electron…
In this work, the high entropy oxide A2CuO4 Ruddlesden-Popper (La0.2Pr0.2Nd0.2Sm0.2Eu0.2)2CuO4 is explored by charge doping with Ce+4 and Sr+2 at concentrations known to induce superconductivity in the simple parent compounds, Nd2CuO4 and…
Some doped semiconductors have recently been shown to display superconductivity or weak ferromagnetism. Here we investigate the electronic structure and conditions for magnetism in a supercells of cubic XW_{26}O_{81}, where X=Nb,V and Re.…
We report a high-throughput ab-initio study of the thermodynamic and superconducting proper- ties of the recently synthesized XB$_3$C$_3$ clathrates. These compounds, in which boron and carbon form a sponge-like network of interconnected…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
It is well known that the high electric conductivity, large Seebeck coefficient, and low thermal conductivity are preferred for enhancing thermoelectric performance, but unfortunately, these properties are strongly inter-correlated with no…
The fascinating electronic properties of the family of layered organic molecular crystals kappa-(BEDT-TTF)2X where X is an anion (e.g., X=I3, Cu[N(CN)2]Br, Cu(SCN)2) are reviewed. These materials are particularly interesting because of…
The discovery of high critical temperature T_{c} superconductivity in highly compressed H_{3}S has opened up the question of searching for strong electron-phonon coupling in the hydrides outside the transition metal series. The specific…
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…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
Zincblende copper iodide has attracted significant interest as a potential material for transparent electronics, thanks to its exceptional light transmission capabilities in the visible range and remarkable hole conductivity. However,…
Strongly correlated materials are characterized by the presence of electron-electron interactions in their electronic structure. They often have remarkable properties and transitions between competing phases of very different electronic and…
We present a computational framework that integrates machine learning with high-throughput \textit{ab initio} calculations to screen over 2.8 million compounds for metallic transport. We identify several intermetallic candidates with…
We propose two possible new compounds, Ba$_2$CuO$_2$Fe$_2$As$_2$ and K$_2$CuO$_2$Fe$_2$Se$_2$, which hybridize the building blocks of two high temperature superconductors, cuprates and iron-based superconductors. These compounds consist of…
Superconducting boron doped silicon is a promising material for integrated silicon quantum devices. In particular, its low electronic density and moderate disorder make it a suitable candidate for the fabrication of large inductances with…