Berlin 2015 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 23: Methods in Computational Materials Modelling: Battery Mateirals

MM 23.2: Talk

Tuesday, March 17, 2015, 12:00–12:15, H 0106

Assessing PAW pseudopotentials for solid-state NMR calculations — •Ary Ferreira, Karsten Reuter, and Christoph Scheurer — Technische Universität München

The Gauge-Including (GI) Projector Augmented Wave (PAW) method [1] allows for an efficient simulation of solid-state Nuclear Magnetic Resonance (NMR) spectra within a density-functional theory framework. It derives its efficiency by calculating the all-electron magnetic response with frozen-core PAW pseudopotentials. The accuracy of GIPAW calculated nuclear magnetic shieldings and electric field gradients is correspondingly critically determined by the quality of these PAW potentials. Here we assess this quality for a range of metal oxides of differening covalency in the metal-O bond by comparing to reference full-potential calculations performed within the LAPW/APW+lo method. We compute correlations between NMR parameters and isotropic changes in each MO_n coordination environment [2] to propose the use a single number to systematically express the difference between results obtained with the two methods. [1] C.J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001). [2] K. Lejaeghere et al., Crit. Rev. Solid State Mater. Sci. 39, 1 (2014).