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Chemical Ordering in Cr 3 Al and Semiconducting Behavior

Chemical Ordering in Cr 3 Al and Semiconducting Behavior. Daniel C. Ralph, Cornell University, ECCS 0335765.

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Chemical Ordering in Cr 3 Al and Semiconducting Behavior

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  1. Chemical Ordering in Cr3Al and Semiconducting Behavior Daniel C. Ralph, Cornell University, ECCS 0335765 The nature of the band gap in Cr3Al has recently drawn interest. Experimental results suggest either a semimetal or degenerate semiconductor. A full gap could make Cr3Al worthy of further study as a possible thermoelectric. Recent theoretical work has also indicated Mn doped Cr3Al with Heusler ordering (D03) could be a half metal with spintronics applications. However, the Cr-Al phase diagram is not well established. In this work, Boekelheide and collaborators used a combination of DFT calculations and experimental studies to examine how chemical ordering affect the CrAl electronic structure. Five different crystal structures including disordered ones were examined. The X-phase (f) was found to have a small band gap and be the lowest energy phase. Based on energetics, the D03 phase will not be stable at equilibrium. Zoe Boekelheide and Frances Hellman, UC Berkeley Simulations performed at the Cornell Nanoscale Facility Z. Boekelheide et al., Phys. Rev. B, 86, 085120 (2012).

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