Theoretical calculation of bulk properties of ionic crystals from the cluster approach: Application to NaF

Journal Article · Thu Nov 01 00:00:00 EST 1990 · Journal of Solid State Chemistry; (USA)

DOI:https://doi.org/10.1016/0022-4596(90)90292-6· OSTI ID:6106221

Recio, J M; Luana, V; Pueyo, L ^[1]; Bermejo, M ^[1]

---

1. Universidad de Oviedo (Spain)

The Theory of Electronic Separability is applied to the calculation of the ground state total energy and related bulk properties of simple ionic crystals. The work is based on a general equation of this theory that gives the total energy of the crystal in terms of additive energies of conjugate clusters. The properties of the NaF crystal analyzed in this work include equilibrium geometry, cohesive energy, elastic constants, and external pressure effects on these quantities.

• OSTI ID: 6106221
• Journal Information: Journal of Solid State Chemistry; (USA), Vol. 89:1; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
SODIUM FLUORIDES
ELECTRONIC STRUCTURE
CALCULATION METHODS
IONIC CRYSTALS
LATTICE PARAMETERS
PHASE STUDIES
THEORETICAL DATA
ALKALI METAL COMPOUNDS
CRYSTALS
DATA
FLUORIDES
FLUORINE COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
INFORMATION
NUMERICAL DATA
SODIUM COMPOUNDS
360603* - Materials- Properties