Pressure-induced structural transitions of LiNH 2: A first-principle study

Journal of Alloys and Compounds

Volumn 544, Issue , 2012, Pages 129-133

  Zhong, Yan ^a   Zhou, Huaiying ^a,b   Hu, Chaohao ^b,c   Wang, Dianhui ^b   Rao, Guanghui ^b  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b GUILIN UNIVERSITY OF ELECTRONIC TECHNOLOGY   (China)

^c INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

Author keywords

Evolutionary structure prediction; First principles method; Lithium amide; Pressure induced structural transition

Indexed keywords

AB INITIO; CHARGE DENSITY DISTRIBUTIONS; EXPERIMENTAL OBSERVATION; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLE STUDY; HIGH-PRESSURE POLYMORPH; HYDROGEN DESORPTION; LITHIUM AMIDE; PHONON DENSITY OF STATE; PRESSURE-INDUCED PHASE TRANSFORMATIONS; STRUCTURAL TRANSITIONS; STRUCTURE PREDICTION; TOTAL-ENERGY CALCULATIONS;

AMIDES; DESORPTION; HYDROGEN BONDS; LITHIUM;

CALCULATIONS;

EID: 84865811271     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2012.07.142     Document Type: Article

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