Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+U

Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+U We adapt the DFT+U method in the gauge-including projector augmented-wave NMR chemical shift calculations within the plane wave pseudopotential implementation. The nonlocal Hubbard correction potential has been reexamined in order to comply with the gauge-including projector augmented-wave transformation under an external uniform magnetic field. The resulting expression is suitable for chemical shift calculations using both norm-conserving and ultrasoft pseudopotentials in the proector augmented-wave scheme. The implementation is applied to the O17 solid-state NMR chemical shift calculations for transition-metal and rare-earth oxides, including TiO2, ZnO, Ti2O3, La2O3, and CeO2. A comparison between the DFT and DFT+U NMR chemical shifts for the selected materials is presented. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+U

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Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+U

Abstract

We adapt the DFT+U method in the gauge-including projector augmented-wave NMR chemical shift calculations within the plane wave pseudopotential implementation. The nonlocal Hubbard correction potential has been reexamined in order to comply with the gauge-including projector augmented-wave transformation under an external uniform magnetic field. The resulting expression is suitable for chemical shift calculations using both norm-conserving and ultrasoft pseudopotentials in the proector augmented-wave scheme. The implementation is applied to the O17 solid-state NMR chemical shift calculations for transition-metal and rare-earth oxides, including TiO2, ZnO, Ti2O3, La2O3, and CeO2. A comparison between the DFT and DFT+U NMR chemical shifts for the selected materials is presented.
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Publisher
American Physical Society (APS)
Copyright
Copyright © ©2017 American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.045142
Publisher site
See Article on Publisher Site

Abstract

We adapt the DFT+U method in the gauge-including projector augmented-wave NMR chemical shift calculations within the plane wave pseudopotential implementation. The nonlocal Hubbard correction potential has been reexamined in order to comply with the gauge-including projector augmented-wave transformation under an external uniform magnetic field. The resulting expression is suitable for chemical shift calculations using both norm-conserving and ultrasoft pseudopotentials in the proector augmented-wave scheme. The implementation is applied to the O17 solid-state NMR chemical shift calculations for transition-metal and rare-earth oxides, including TiO2, ZnO, Ti2O3, La2O3, and CeO2. A comparison between the DFT and DFT+U NMR chemical shifts for the selected materials is presented.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jul 27, 2017

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