1. Calculated electronic and magnetic structure of rutile phase V1-xCrxO2.
- Author
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Williams, M. E., Butler, W. H., Mewes, C. K., Sims, H., Chshiev, M., and Sarker, S. K.
- Subjects
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RUTILE , *MAGNETIC structure , *VANADIUM , *CHROMIUM , *DENSITY functionals , *FERROMAGNETISM , *PARAMAGNETISM - Abstract
Recent experiments indicate that films of V1-xCrxO2 may be obtained which retain the tetragonal rutile phase to low temperature. In order to better understand this system we have calculated its electronic structure using density functional theory in the generalized gradient approximation and density functional theory with empirical on-site Coulomb correlations (LDA+U). Within these approximations we find that the ground state of rutile phase V1-xCrxO2 is quite simple. Both V and Cr are in the +4 state, implying that the V and Cr ions have moments of 1μB and 2μB, respectively. Similar to CrO2, V1-xCrxO2 is predicted to be ferromagnetic and half-metallic. Our results appear to be consistent with the experimental observations that VO2 is paramagnetic and metallic for temperatures above 340 K where it is stable. It is not clear, however, that these results are completely consistent with recent experimental observations of ferromagnetism at low temperature in V1-xCrxO2 for x=0.1 and x=0.2. [ABSTRACT FROM AUTHOR]
- Published
- 2009
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