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Ab initio calculations of yttrium chromite
Vidhya G. Nair, C. Ganeshraj, ,
Published in
Volume: 1512
Pages: 846 - 847
First principles calculations of the electronic and magnetic properties of Yttrium Chromite (YCrO3) are performed within generalized gradient approximation by ultrasoft pseudopotential with plane wave basis. Structural optimization revealed G-type antiferromagnet as the most stable structure for YCrO3. Electronic properties indicate that the material is an insulator and the introduction of Hubbard U parameter further increases the band gap from 1.43 eV to 1.64 eV. Using mean field approximation, the magnetic ordering temperature of YCrO3 is found to be 137 K which is close to the experimental value. © 2013 American Institute of Physics.
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JournalAIP Conference Proceedings
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