Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method

Content Provider	Semantic Scholar
Author	Truflandier, Lionel A. Boucher, Florent
Copyright Year	2007
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 Ti-49 and V-51 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 V-51 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.
Starting Page	035102
Ending Page	035102
Page Count	1
File Format	PDF HTM / HTML
DOI	10.1103/PhysRevB.76.035102
Volume Number	76
Alternate Webpage(s)	https://arxiv.org/pdf/cond-mat/0703553v2.pdf
Alternate Webpage(s)	https://doi.org/10.1103/PhysRevB.76.035102
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article