Transition between high‐spin and low‐spin states in Mn‐doped MgO. Issue 4 (14th February 2014)

• Record Type: Journal Article
• Authors: Meskine, S.; Boukortt, A.; Hayn, R.; Zaoui, A.
• Is Part Of: Physica status solidi. Volume 251:Issue 4(2014:Apr.)
• Page Start: 845
• Page End: 849
• Publication Date: 2014-02-14
• Subjects: Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201349098
• Languages: English
• ISSNs: 0370-1972

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <sec id="pssb201349098-sec-0001" sec-type="section"> <p>Using first‐principle band structure methods, we investigate the electronic and magnetic properties of Mn‐doped MgO in rock salt structure. Two approaches have been compared: the local spin‐density approximation (LSDA) and the LSDA + U with a Hubbard‐like Coulomb term. In both approximations, by reducing the lattice parameter, a transition from the high‐spin (<alternatives><inline-graphic mimetype="image" xlink:href="ark:/27927/pgg5f9j9rg0" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /><mml:math altimg="urn:x-wiley:15213951:media:pssb201349098:pssb201349098-math-0001" display="inline" overflow="scroll" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>S</mml:mi><mml:mo>=</mml:mo><mml:mn>5</mml:mn><mml:mo>/</mml:mo><mml:mn>2</mml:mn></mml:math></alternatives>) to a low‐spin (<alternatives><inline-graphic mimetype="image" xlink:href="ark:/27927/pgg5f9j9p96" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /><mml:math altimg="urn:x-wiley:15213951:media:pssb201349098:pssb201349098-math-0002" display="inline" overflow="scroll" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>S</mml:mi><mml:mo>=</mml:mo><mml:mn>1</mml:mn><mml:mo>/</mml:mo><mml:mn>2</mml:mn></mml:math></alternatives>) state has been found. The high‐spin state is insulating, whereas the low‐spin state corresponds to a half‐metallic ferromagnet if the Jahn–Teller effect can be avoided.</p> </sec> </abstract>