Study of structural, elastic, electronic and optical properties of seven SrZrO 3 phases: First-principles calculations

Journal of Solid State Chemistry

Volumn 196, Issue , 2012, Pages 425-434

  Liu, Qi Jun ^a   Liu, Zheng Tang ^a   Feng, Li Ping ^a   Tian, Hao ^a  

^a NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

Density functional theory; Elastic properties; Electronic structure; Optical properties; SrZrO 3

Indexed keywords

ELASTIC PROPERTIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GROUND STATE PROPERTIES; MECHANICALLY STABLE; ORTHORHOMBIC STRUCTURES; PLANE WAVE; SRZRO; STABLE PHASE; ULTRASOFT PSEUDOPOTENTIALS;

ELECTRONIC STRUCTURE; OPTICAL PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 84867639334     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2012.07.005     Document Type: Article

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