Risultati della ricerca - Hermann, Andreas

DFT Heusler alloy Ir-based intermetallics Q1-390 QD1-999 QD450-801 ab initio ab initio calculations battery materials charged defects chlorine crystal structure crystal structure prediction density functional theory elastic properties electrical engineering electronic properties electronic structure first-principles formation energy genetic algorithm global optimisation half-Heusler alloy high-pressure indium arsenide learning algorithms magnetic Lennard–Jones magnetic materials magnetic properties molecular crystals