Calculations Electronic structure 5 Density functional theory 4 Antiferromagnetism 2 Binary alloys 2 Electronic.structure 2 Ferromagnetic materials 2 Ferromagnetism 2 First principle calculations 2 First-principle density-functional theories 2 Manganese compounds 2 Molecular dynamics 2 Rare earth elements 2 Rare earths 2 Structural phase transition 2 Tellurium compounds 2 Ab initio molecular dynamics 1 Analytical expressions 1 Anomalous hall effects 1 Antiferromagnetic interlayer couplings 1 Antimony compounds 1 Antiperovskite 1 Arsenals 1 Average-atom model 1 Band flattening 1 Barium 1 Barium compounds 1 Behavioral research 1 Bilayer Graphene 1 Bismuth compounds 1