Augmented wave ab initio EFG calculations: some methodological warnings

• Published in: Physica. B, Condensed matter Vol. 389; no. 1; pp. 37 - 44
• Main Authors: Errico, Leonardo A., Rentería, Mario, Petrilli, Helena M.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 01.02.2007; Elsevier
• Subjects: Ab initio; Condensed matter: electronic structure, electrical, magnetic, and optical properties; EFG; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Other inorganic compounds; PAW; Physics; Tin oxides; 71.20.−b; Tin oxides; 71.15.−m; Ab initio; PAW; EFG; 71.15.Ap; 71.70.Jp; 76.80+y; Quadrupole interactions; PAW calculation; 71.15.-m; Electric field gradients; Electronic structure; Density functional method; 71.20.-b; Ab initio calculations
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2006.07.013

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 SnO 2. The term ab initio is used in the standard context of the also called first principles methods in the framework 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.