Evolutionary search for BiInS3 crystal structure and predicting its second-order nonlinear optical property

Journal of Solid State Chemistry

Volumn 199, Issue , 2013, Pages 78-83

  Lin, Chen Sheng ^a   Cheng, Wen Dan ^a   Luo, Zhong Zhen ^a,b   Chai, Guo Liang ^a,b  

^a FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

BiInS3; Crystal structure prediction; Density functional theory; Nonlinear optical property

Indexed keywords

AB INITIO; BIINS3; CRYSTAL STRUCTURE PREDICTION; DENSITY-FUNCTIONAL METHODS; ENERGY LANDSCAPE; EVOLUTIONARY SEARCH; GEOMETRY OPTIMIZATION; GLOBAL MINIMA; HIGH QUALITY; METASTABLE ENERGY; METASTABLE STRUCTURES; NON-LINEAR OPTICAL MATERIAL; NON-LINEAR OPTICAL PROPERTIES; PHONON DISPERSIONS; SECOND-ORDER NONLINEAR OPTICAL PROPERTY; SPACE GROUPS; STABLE STRUCTURES; SYNTHETIC METHODS;

CALCULATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; EVOLUTIONARY ALGORITHMS; METASTABLE PHASES; SINGLE CRYSTALS;

OPTICAL PROPERTIES;

EID: 84871866938     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2012.12.011     Document Type: Article

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