Kurzydlowski, Dominik||Hermann, Andreas <br/><br/>
First-Principles Prediction of Structures and Properties in Crystals 

<br/><br/><br/>English[eng] 
<br/><br/><label>Subjects--Topical Terms: </label><br/>ab initio||n/a||magnetic Lennard–Jones||superconductivity||global optimisation||electrical engineering||first-principles||semiconductors||refractory metals||genetic algorithm||DFT||crystal structure prediction||electronic structure||indium arsenide||van der Waals corrections||charged defects||Ir-based intermetallics||point defects||electronic properties||learning algorithms||half-Heusler alloy||molecular crystals||chlorine||optical properties||ab initio calculations||magnetic properties||structure prediction||thermoelectricity||high-pressure||density functional theory||magnetic materials||structural fingerprint||crystal structure||semihard materials||silver||formation energy||Heusler alloy||battery materials||elastic properties