Pressure-induced magnetic transition in metallic nickel hydrides by ab initio pseudopotential plane-wave calculations

Xiaojiao San, Yanming Ma, Tian Cui, Wenjiong He, Bai Han, Bingbing Liu, and Guangtian Zou
Phys. Rev. B 74, 052405 – Published 24 August 2006

Abstract

The effects of pressure on the nickel hydrides NiHx with different hydrogen concentrations (x=0, 0.25, 0.375, 0.5, 0.625, 0.6875, 0.75, and 1) have been extensively studied using the ab initio pseudopotential plane-wave method. A pressure-induced ferromagnetic (FM) to paramagnetic (PM) phase transition has been predicted. The hydrogen concentration-pressure phase diagram up to several megabar has been obtained. The transition pressure from FM to PM decreases with increasing hydrogen concentration. It is found that the electron transfers from 4p and 4s to 3d inside each Ni atom and from 4p and 4s of Ni atoms to H 1s are the main causes of the hydrogen-doping induced magnetic transition, while the electron transfers from the nearest-neighbor Ni 4p to H 1s, the nearest-neighbor Ni 4p to the further Ni 4s, and from 4p to 4s and 3d inside each Ni atom mainly contribute to the pressure-induced magnetic transition.

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  • Received 11 November 2005

DOI:https://doi.org/10.1103/PhysRevB.74.052405

©2006 American Physical Society

Authors & Affiliations

Xiaojiao San, Yanming Ma, Tian Cui*, Wenjiong He, Bai Han, Bingbing Liu, and Guangtian Zou

  • National Laboratory of Superhard Materials, Jilin University, Changchun 130012, People’s Republic of China

  • *Author to whom all correspondence should be addressed. Electronic address: cuitian@jlu.edu.cn

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Vol. 74, Iss. 5 — 1 August 2006

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