Augmented wave ab initio EFG calculations: some methodological warnings

LEONARDO A. ERRICO; MARIO RENTERÍA; HELENA M. PETRILLI

PHYSICA B - CONDENSED MATTER

Elsevier B.V.

Lugar: Amsterdam (Países bajos); Año: 2006

0921-4526

We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions.We use the projector augmented wave method to study the electric-field gradient (EFG)at both Sn and O sites in the prototype cases SnO and SnO2 .The term ab initio is used in the standard context of the also called first principles methods in theframework of the density functional Theory.As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale,we discuss the ‘‘state of the art ’’on theoretical EFG calculations and make a brief critical review on the subject,calling attention to some fundamental theoretical aspects.