Over the past few decades, molecular dynamics simulations and first-principles calculations
have become two major approaches to predict the lattice thermal conductivity (κ L), which …

High-throughput computational materials design is an emerging area of materials science.
By combining advanced thermodynamic and electronic-structure methods with intelligent …

The perovskite-type hydride compounds are potential candidate materials in the field of
hydrogen storage. This paper presents a systematical study of XTiH 3 (X= K, Rb, Cs) using …

We report and discuss the results of a detailed first-principles calculations of the structural,
elastic, electronic, optical and thermoelectric properties of the new Zintl phase dibarium zinc …

Although historically materials discovery has been driven by a laborious trial-and-error
process, knowledge-driven materials design can now be enabled by the rational …

Ab initio full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L) APW+
lo) calculations are performed to study the hydrostatic pressure dependence of the …

In this paper, the structure, hydrogen storage capacity, mechanical, electronic, optical and
thermodynamic properties of hydride perovskites KCuH 3 and RbCuH 3 are systematically …

We introduce atomate, an open-source Python framework for computational materials
science simulation, analysis, and design with an emphasis on automation and extensibility …

We have studied the doping concentration dependence of the thermoelectric (TE) properties
for the n-and p-doped CaIn2P2 layered Zintl phase at two fixed temperatures: T= 600 and …

The structural, elastic, electronic, magnetic and thermodynamic properties of Co 2 TaGa full-
Heusler alloy are investigated using density functional theory-based full-potential linearized …