Ab initio FP-LAPW study of the semiconductors SnO and SnO2.

L. A. ERRICO

PHYSICA B - CONDENSED MATTER

Elsevier

Lugar: Amsterdam; Año: 2006

0921-4526

Structural and electronic properties of tin oxides, SnO and SnO2, were studied using the Full-Potential Linearized-Augmented-Plane-Waves (FP-LAPW) method within the local density (LDA) and the generalized gradient (GGA) approximations. Internal positional parameters, density of states and the electric-field gradient tensor at Sn sites were calculated. The results for the electronic and structural properties are compared to experimental measurements and with results obtained in different band-structure calculations. Longitud: 5 páginas.