Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 21, Issue 5, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/21/5/055002
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Funding
- Vice Chancellor for Research Affairs of Isfahan University of Technology
- Centre of Excellence for Environmental Nanotechnology
- International Centre for Theoretical Physics (ICTP) Affiliated Centre
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Electronic and magnetic properties of the Heusler alloy Co2Cr0.5Fe0.5Al(001) surfaces and its interfaces with GaAs(001) are studied within the framework of density functional theory by using the plane-wave pseudopotential approach. The phase diagram obtained by ab initio atomistic thermodynamics shows that the CrAl surface is the most stable (001) termination of this Heusler alloy. We discuss that, at the ideal surfaces and interfaces with GaAs, half-metallicity of the alloy is lost, although the CrAl surface keeps high spin polarization. The energy band profile of the stable interface is investigated and a negative p Schottky barrier of -0.78 eV is obtained for this system.
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