Density functional theory investigation of3dtransition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

2007/03/31 by Lionel A. Truflandier, Lionel Truflandier, Michaël Paris +1
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Chemical shift #Chemistry #Density functional theory #Geometry #Inorganic chemistry #Materials science #Mathematical physics #Mathematics #Order (exchange) #Physics #Pseudopotential #Quantum mechanics #Rare-earth and actinide compounds #Tensor (intrinsic definition) #Vanadium #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.76.035102

published as Physical Review B (Vol.76, No.3) 2007 · 56 pages

arxiv created 2007/05/25 · openalex publication_date 2007/07/05 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We present a density functional theory based method for calculating NMR shielding tensors for 3d transition metal nuclei using periodic boundary conditions. Calculations employ the gauge-including projector augmented-wave pseudopotential method. The effects of ultrasoft pseudopotential and induced approximations on the second-order magnetic response are intensively examined. The reliability and the strength of the approach for ⁴⁹Ti and ⁵¹V nuclei are shown by comparison with traditional quantum chemical methods using benchmarks of finite organometallic systems. Application to infinite systems is validated through comparison to experimental data for the ⁵¹V nucleus in various vanadium oxide based compounds. The successful agreement obtained for isotropic chemical shifts contrasts with full estimation of the shielding tensor eigenvalues, revealing the limitation of pure exchange-correlation functionals compared to their exact-exchange corrected analogs.

Citations

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