Related papers: High-throughput study of electrical conductivity i…
Monovalent non-transition metals are robust Fermi liquids. They defy superconductivity even at lowest temperatures (Li is a minor exception:Tc $\approx$ 0.4 mK). However, Thapa and Pandey \cite{ThapaPandey} have recently reported signals…
The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…
For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and computed. We investigate electronic and magnetic properties of…
This paper reviews past and ongoing efforts in using high-throughput ab-inito calculations in combination with machine learning models for materials design. The primary focus is on bulk materials, i.e., materials with fixed, ordered,…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
The quest to identify new superconducting materials with enhanced properties is hindered by the prohibitive cost of computing electron-phonon spectral functions, severely limiting the materials space that can be explored. Here, we introduce…
Two-dimensional (2D) materials are promising candidates for next-generation spintronic devices due to their tunable properties and potential for efficient spin-charge interconversion. However, discovering materials with intrinsically high…
Extreme pressure strongly affects the superconducting properties of ``simple'' elemental metals, like Li, K and Al. Pressure induces superconductivity in Li (as high as 17 K), while suppressing it in Al. We report first-principles…
The absolute value of the electrical conductivity sigma of elemental metals even at the room temperature range is not well theoretically understood. This is particularly true in multivalent metals. This paper empirically found that…
We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…
Heusler compounds have always attracted a great deal of attention from researchers thanks to a wealth of interesting properties for technological applications. They are intermetallic ductile compounds, and some of them have been found to be…
Motivated by recent experiments [Science 355, 6330 (2017); Nat. Nanotechnol. 12, 430 (2017)], we present here an extensive theoretical analysis of the thermal conductance of atomic-size contacts made of three different metals, namely gold…
A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure…
Functional materials with high electrical conductivity and optical transmittance are vital for thermally tunable free-space photonic systems. Conventional transparent conductors such as graphene and indium tin oxide are limited by high…
In the framework of the perturbation theory an expression suitable for calculation of the effective conductivity of 3-D inhomogeneous metals in uniform magnetic field $H$ is derived. For polycrystals of metals with closed Fermi surfaces in…
Weyl and Dirac fermions have created much attention in condensed matter physics and materials science. Recently, several additional distinct types of fermions have been predicted. Here, we report ultra-high electrical conductivity in MoP at…
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…
A wide range of disordered materials contain electronic states that are spatially well localized. In this work, we investigated the electrical response of such systems in non-equilibrium conditions to external electromagnetic field. We…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…