Sentence examples for by performing first principles from inspiring English sources

The effect of Si on the stability of the TiAl3/Al interface was analyzed by performing first principles calculations.

Vacancy and doping induced magnetism in BaTiO3 perovskite is investigated by performing first-principles calculations.

In this work, we investigate the thermoelectric properties of γ-graphyne by performing first-principles calculations combined with Boltzmann transport theory for both electron and phonon.

The net-Y, a novel two-dimensional carbon allotrope with four-, six- and eight-membered rings, is investigated by performing first-principles calculations.

By performing first-principles calculations, we explored the origin and controlling methods of magnetism in ideal and oxygen deficient (001) LAO/STOSrTiO3 (LAO/STO) heterostructures.

By performing first-principles calculations, we propose nanoporous CFs, which are based on the sixfold-wing graphene nanoribbons (SWGNRs), and systematically study their stabilities, mechanical properties, and electronic properties.

In this paper, we have studied thermal transport of three auxetic carbon crystals: cis-C, trans-C and hin-C for short, and their strain responses by performing first-principles calculations.

The electronic properties of graphene nanoribbons (GNRs) with heteroatom (boron or nitrogen) substitutional doping at different sites are investigated by performing first-principles calculations based on density functional theory.

In this work, we perform first principle calculations to show that carbon tolerance behavior can be significantly enhanced by alloying Ni with Ir.

We perform first-principles molecular dynamics simulations.

We perform first-principles molecular dynamics simulations lasting up to a couple hundred picoseconds.