Related papers: High-Throughput DFT-Based Discovery of Next Genera…
The discovery of van der Waals superconductors in recent years has generated a lot of excitement for their potentially novel pairing mechanisms. However, their typical atomic-scale thickness and micrometer-scale lateral dimensions impose…
The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
The discovery of high temperature superconductivity in La[O1-xFx]FeAs at the beginning of this year [1] has generated much excitement and has led to the rapid discovery of similar compounds with as high as 55 K transition temperatures [2].…
We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke…
We propose an experiment-based strategy for finding new high transition temperature superconductors that is based on the well-established spin fluctuation magnetic gateway to superconductivity in which the attractive quasiparticle…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
High superconducting transition temperature is favorable for the applications of superconductors. Some cuprate superconductors have the transition temperatures above 100 K, such as the Hg- or Tl-based 1223 and 1234 phases, but many of them…
In this work, we theoretically report a new large family of two-dimensional (2D) transition metal sulfides $M$$_{2}$S with MXene structure in 2H and 1T phases, which we name as MSene. Twenty-four out of fifty-eight MSenes are proved to be…
The transition metal dichalcogenide $1T$-TiSe$_2$ is a quasi-two-dimensional layered material with a phase transition towards a commensurate charge density wave (CDW) at a critical temperature T$_{c}\approx 200$K. The relationship between…
We develop a finite temperature mean field theory in the path integral picture for an extremely dilute system of interacting Fermions in a plane. In the limit of short ranged interactions, the system is shown to undergo a phase transition…
Two-dimensional (2D) superconductors attracted growing interest in condensed-matter physics research. In this work, we explore the superconducting properties of surface-functionalized, out-of-plane ordered double transition-metal MXenes…
We have investigated a holographic model of a multi-layered superconductor in (2+1)-dimensions using the AdS/CFT correspondence. This correspondence allows us to study strongly interacting condensed matter systems through a weakly…
The discovery of a record high superconducting transition temperature (Tc) of 288 K in a pressurized hydride inspires new hope to realize ambient condition superconductivity. Here, we give a perspective on the theoretical and experimental…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
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…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
The highest critical temperature of superconductivity Tc has been achieved in cuprates: 133 K at ambient pressure and 164 K at high pressures. As the nature of superconductivity in these materials is still not disclosed, the prospects for a…
Research on high-temperature superconductors has primarily focused on hydrogen-rich compounds, however, the need for extreme pressures limits their practical applications. The X2MH6-type structure Mg2IrH6 stands out because it exhibits…