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Title: Antiferromagnetism in Cr3Al and relation to semiconducting behavior
Authors: Boekelheide, Zoe
Saerbeck, Thomas
Stampfl, Anton
Robinson, Robert
Stewart, Derek
Hellman, Frances
Keywords: chromium
electronic structure
neutron diffraction
density functional theory
Issue Date: 9-Mar-2012
Publisher: American Physical Society
Citation: Z. Boekelheide, T. Saerbeck, A. P. J. Stampfl, R. A. Robinson, D. A. Stewart, F. Hellman, Phys. Rev. B, 85, 094413 (2012)
Abstract: Antiferromagnetism 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.
Appears in Collections:Cornell NanoScale Facility Papers, Research and Monographs

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