Large 000005087

Ab-initio EPR spectroscopy

Davide Ceresoli

Recorded 30 July 2009 in Lausanne, Vaud, Switzerland

Course: Summer School on Materials Modeling from First Principles: Theory and Practice - UC Santa Barbara, Jul 2009

Abstract

Introduction to EPR spectroscopy. The spin hamiltonian. Calculation of EPR parameters: g-tensor and hyperfine couplings. Examples. Converse approach to NMR and EPR spectroscopy. How to run the code, generation of GIPAW pseudopotentials, how to analyze the output.

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