Finite-Temperature Properties of Pb\(Zr 1-x Ti x \)O 3 Alloys from First Principles
作者： L. Bellaiche , David Vanderbilt , Alberto García
DOI: 10.1103/PHYSREVLETT.84.5427
关键词:
摘要: … We typically use a 12 3 12 3 12 supercell (8640 atoms), since this choice yields well-converged results. The sj variables are chosen randomly in order to mimic maximal compositional …
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