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Volumn 70, Issue 25, 1993, Pages 3947-3950

Ab initio molecular dynamics with variable cell shape: Application to MgSiO3

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000171601     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.70.3947     Document Type: Article
Times cited : (311)

References (32)
  • 10
    • 84927502460 scopus 로고    scopus 로고
    • In formal elasticity theory, the Lagrangian strain curlep is a symmetric function epsilon: curlep = 1/2 ( ε + εT+ ε εT). For small deformations, curlep is the symmetric version of epsilon.
  • 12
    • 84927491696 scopus 로고    scopus 로고
    • The proof follows by induction from Eqs. (2a), (2b), and (3).
  • 14
    • 84927473723 scopus 로고    scopus 로고
    • We have used soft separable pseudopotentials [13] and a plane-wave (PW) cutoff EPW= 70 Ry ( apeq 2900 PW's/ unit). We have chosen 1 and 2 equivalent special k vec points in the IBZ's of the cubic and orthorhombic phases, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.