Phase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase-Energetics and chemical bonds derived from first-principles calculations

Journal of Solid State Chemistry

Volumn 180, Issue 10, 2007, Pages 2763-2774

  Yang, Jun ^a   Dolg, Michael ^a  

^a UNIVERSITY OF COLOGNE   (Germany)

Author keywords

BiB3O6; Chemical stability; COOP; DFT; Equation of states; First principles; LnB3O6

Indexed keywords

CHEMICAL BONDS; CHEMICAL STABILITY; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; EQUATIONS OF STATE; PHASE STABILITY; POLYMORPHISM;

CENTROSYMMETRIC STRUCTURES; CRYSTAL ORBITAL OVERLAPPING POPULATION; ENTHALPY-PRESSURE CORRELATIONS; LANTHANIDE-CONTAINING OXOBORATES;

BORON COMPOUNDS;

EID: 35248896238     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2007.07.026     Document Type: Article

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