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Title of Journal: J Supercond Nov Magn

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Abbravation: Journal of Superconductivity and Novel Magnetism

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Springer US

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DOI

10.1007/bf02777363

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ISSN

1557-1947

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FirstPrinciples Study on the 111 Surface of Hal

Authors: XiaoPing Wei YanDong Chu XiaoWei Sun Yan E YongZhong Xing
Publish Date: 2014/05/01
Volume: 27, Issue: 8, Pages: 1935-1940
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Abstract

Using the fullpotential localorbital minimumbasis method based on electronic structure calculations we have probed the structural electronic and magnetic properties of the 111 surface of CsCltype CsN Our results indicate that bulk CsN is found to be a halfmetallic ferromagnet at equilibrium lattice constant with a total spin magnetic moment of 20 μB per formula unit At the same equilibrium lattice constant the Csterminated 111 and Nterminated 111 surfaces preserve the halfmetallic characteristics of the bulk CsN In addition we also show that the Csterminated 111 surface is energetically more stable than the Nterminated 111 surfaceThis work is financially supported by International Science and Technology Cooperation Program of Gansu province in China No 1104WCGA195 This work is also supported by Nature Science Foundation in China Grant No 11265013 11161027 and 11164013

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