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DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids

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RP acknowledges financial support from the People Programme (Marie Curie Ac- tions) of the European Union’s Seventh Framework Pro- gramme (FP7/2007-2013) under REA grant agreement n◦ 317127. Via our membership… Click to show full abstract

RP acknowledges financial support from the People Programme (Marie Curie Ac- tions) of the European Union’s Seventh Framework Pro- gramme (FP7/2007-2013) under REA grant agreement n◦ 317127. Via our membership of the U.K.’s HPC Materials Chemistry Consortium, which is funded by EPSRC (n ◦ EP/L000202), this work made use of the facilities of ARCHER, the U.K.’s national high-performance computing service, which is funded by the Office of Science and Technology through EPSRC’s High End Computing Programme. Research was also carried out at the Center for Functional Nanomaterials, Brookhaven National Lab- oratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract n◦ DE-AC02-98CH10886.

Keywords: coupling nmr; effect spin; orbit coupling; investigation effect; spin orbit; dft investigation

Journal Title: Physical Review B
Year Published: 2017

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