Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials

被引：822

作者：

Yates, Jonathan R.

Pickard, Chris J.

Mauri, Francesco

机构：

[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 OHE, England

[2] Univ St Andrews, Sch Phys & Astron, St Andrews KY16 9SS, Fife, Scotland

[3] Univ Paris 06, Inst Mineral & Phys Milieux Condenses, F-75252 Paris 05, France

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.76.024401

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a scheme for the calculation of magnetic response parameters in insulators using ultrasoft pseudopotentials. It uses the gauge-including projector augmented wave method [C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001)] to obtain all-electron accuracy for both finite and infinitely periodic systems. We consider in detail the calculation of NMR chemical shieldings. The approach is successfully validated first for molecular systems by comparing calculated chemical shieldings for a range of molecules with quantum chemistry results and then in the solid state by comparing O-17 NMR parameters calculated for silicates with experiment.

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页数：11

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