First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd

Mohanta S.K.; Mishra S.N.; Srivastava S.K.Rots M.

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First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd

机译：First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd

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We present detailed ab initio calculations of the magnetic hyperfine field (Bhf) and electric field gradient (EFG) of a dilute Cd impurity in heavy rare-earth (RE) metals (Gd to Lu) using the GGA U formalism of density functional theory (DFT). The calculated results closely agree with the experimental data available, allowing a quantitative understanding of hyperfine fields in rare-earth metals and alloys. In addition, we have estimated the impurity-induced perturbation to the host moment, and we find that the magnetic hyperfine field at a Cd impurity in RE metals scales with the spin moment of the nearest-neighbor (nn) RE atoms. The present work provides an improved understanding of Bhf at a Cd impurity in rare-earth hosts without the requirement of an orbital contribution as speculated earlier.

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《Solid State Communications》 |2010年第38期|1789-1793|共5页
作者
Mohanta S.K.; Mishra S.N.; Srivastava S.K.Rots M.;
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作者单位

Department of Nuclear and Atomic Physics, Tata Institute of Fundamental Research, Homi Bhabha Road, Mumbai-400005, India;

Department of Physics and Meteorology, Indian Institute of Technology, Kharagpur-731302, India;

IKS, Katholieke Universiteit, Leuven, Belgium;

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正文语种英语
中图分类固体物理学;
关键词
A. Rare-earth metals and alloys; D. Electric field gradient; D. Magnetic hyperfine field; E. Density functional calculation;

First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd

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