Competing local orders in liquid and amorphous structures of Ge2Sb2Te5: Influence of exchange-correlation functional
- Competing local orders in liquid and amorphous structures of Ge2Sb2Te5: Influence of exchange-correlation functional
- 김계엽; 조덕용; 정병기; 김도형; Hideki Horii; 한승우
- Ge2Sb2Te5; amorphous structure; liquid structure; exchange correlation functional
- Issue Date
- Journal of applied physics
- VOL 113, NO 13, 134302-1-134302-6
- 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.
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