Kim, Kye Yeop Cho, Deok-Yong Cheong, Byung-Ki Kim, Dohyung Horii, Hideki Han, Seungwu 2024-01-20T12:32:44Z 2024-01-20T12:32:44Z 2021-09-04 2013-04-07 0021-8979 https://pubs.kist.re.kr/handle/201004/128162 Liquid and amorphous structures of Ge2Sb2Te5 are theoretically studied with various exchange-correlation functionals. It is found that the balance of competing local orders around Ge atoms is substantially affected by the functional type, and the hybrid functional leads to structures that are in best agreement with experiment. The delocalization error inherent in semilocal functionals results in over-population of octahedral Ge configurations, which is compounded by the limitation of melt-quench processes in identifying the most stable amorphous structure. The present work underscores the importance of functional choice when competing local orders present in disordered systems. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4798380] English AMER INST PHYSICS PHASE-CHANGE MATERIALS MOLECULAR-DYNAMICS MEMORY MATERIALS DENSITY APPROXIMATION Competing local orders in liquid and amorphous structures of Ge2Sb2Te5: Influence of exchange-correlation functional Article 10.1063/1.4798380 1 JOURNAL OF APPLIED PHYSICS, v.113, no.13 JOURNAL OF APPLIED PHYSICS 113 13 scie scopus 000317238000043 2-s2.0-84880680886 Physics, Applied Physics Article PHASE-CHANGE MATERIALS MOLECULAR-DYNAMICS MEMORY MATERIALS DENSITY APPROXIMATION Ge2Sb2Te5 amorphous structure liquid structure exchange correlation functional