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Antiferromagnetism in Cr3Al and relation to semiconducting behavior

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dc.contributor.authorBoekelheide, Zoe
dc.contributor.authorSaerbeck, Thomas
dc.contributor.authorStampfl, Anton
dc.contributor.authorRobinson, Robert
dc.contributor.authorStewart, Derek
dc.contributor.authorHellman, Frances
dc.date.accessioned2012-06-15T19:41:59Z
dc.date.available2012-06-15T19:41:59Z
dc.date.issued2012-03-09
dc.description.abstractAntiferromagnetism and chemical ordering have both been previously suggested as causes of the observed semiconductorlike behavior in Cr3Al. Two films of Cr3Al(001)/MgO(001) were grown under different conditions to achieve different types of chemical ordering and electronic properties: one X-phase structure (semiconducting) and one C11b structure (metallic). The films were investigated by x-ray and neutron diffraction. Both films show commensurate antiferromagnetic order, with a high Néel temperature greater than 578 K, showing that the antiferromagnetism in Cr3Al is quite robust. Density-functional theory calculations were performed and it was shown that the well-known antiferromagnetic pseudogap in the density of states occurs for all types of chemical ordering considered. The conclusion of these studies is that the antiferromagnetism causes a pseudogap in the density of states, which is a necessary condition for the semiconductorlike transport behavior; however, that antiferromagnetism is seen in both metallic and semiconducting Cr3Al samples shows that antiferromagnetism is not a sufficient condition for semiconducting behavior. Chemical ordering is equally important.en_US
dc.identifier.citationZ. Boekelheide, T. Saerbeck, A. P. J. Stampfl, R. A. Robinson, D. A. Stewart, F. Hellman, Phys. Rev. B, 85, 094413 (2012)en_US
dc.identifier.otherDOI: 10.1103/PhysRevB.85.094413
dc.identifier.urihttps://hdl.handle.net/1813/29066
dc.language.isoen_USen_US
dc.publisherAmerican Physical Societyen_US
dc.subjectchromiumen_US
dc.subjectaluminumen_US
dc.subjectalloyen_US
dc.subjectantiferromagneticen_US
dc.subjectCr3Alen_US
dc.subjectelectronic structureen_US
dc.subjectx-rayen_US
dc.subjectneutron diffractionen_US
dc.subjectdensity functional theoryen_US
dc.titleAntiferromagnetism in Cr3Al and relation to semiconducting behavioren_US
dc.typearticleen_US

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