Produção Nacional
Electric-field-gradient calculations using the projector augmented wave method
1998; American Physical Society; Volume: 57; Issue: 23 Linguagem: Inglês
10.1103/physrevb.57.14690
ISSN1095-3795
AutoresHelena M. Petrilli, Peter E. Blöchl, Peter Blaha, Karlheinz Schwarz,
Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoThe first application of the projector augmented wave method to calculate electric-field gradients is presented. The projector augmented wave method is an all-electron electronic structure method that provides an accurate description of the wave function near the nucleus, and thus is well suited to the prediction of hyperfine parameters. Electric-field gradients have been evaluated for a variety of molecules and crystals containing main-group and transition-metal elements. Our results compare well with experiment and previous calculations based on the linear augmented plane-wave method.
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