Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

Journal of Chemical Physics

Volumn 140, Issue 22, 2014, Pages

  Yedukondalu, N ^a   Vaitheeswaran, G ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; EQUATIONS OF STATE; PHASE STABILITY; SILVER;

ELECTRIC DIPOLE TRANSITION; ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; POLYMORPHIC PHASE TRANSITION; PSEUDOPOTENTIAL APPROACH; SEMI-EMPIRICAL DISPERSIONS; THERMODYNAMIC EQUILIBRIA; VAN DER WAALS INTERACTIONS;

VAN DER WAALS FORCES;

EID: 84902441242     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4882055     Document Type: Article

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61. See supplementary material at http://dx.doi.org/10.1063/1.4882055 E-JCPSA6-140-009423 for Figures 1, 2, and 3 calculated using CASTEP code. Organisation