S. Simak

activity

20032024

most citedLattice dynamics of anharmonic solids from first principles

722 citations · 1.7k across the 9 of their papers we have counts for

collaborators

Showing 2015Show all

2 papers · 1 filter

cond-mat.mtrl-sci2015★ 26 cited

Configurational order-disorder induced metal-nonmetal transition in B $_{13}$ C $_{2}$ studied with first-principles superatom-special quasirandom structure method

A. Ektarawong, S. I. Simak, L. Hultman +2

Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B $_{13}$ C $_{2}$ has been a controversial topic in the field of icosa…

cond-mat.mtrl-sci2015★ 65 cited

First-principles study of configurational disorder in B $_{4}$ C using a superatom-special quasirandom structure method

A. Ektarawong, S. I. Simak, L. Hultman +2

Configurationally disordered crystalline boron carbide, B $_{4}$ C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron…

Configurational order-disorder induced metal-nonmetal transition in B13​C2​ studied with first-principles superatom-special quasirandom structure method

First-principles study of configurational disorder in B4​C using a superatom-special quasirandom structure method

Configurational order-disorder induced metal-nonmetal transition in B $_{13}$ C $_{2}$ studied with first-principles superatom-special quasirandom structure method

First-principles study of configurational disorder in B $_{4}$ C using a superatom-special quasirandom structure method