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Ab initio calculations of yttrium chromite
Vidhya G. Nair, C. Ganeshraj, ,
Published in
2013
Volume: 1512
   
Pages: 846 - 847
Abstract
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.
About the journal
JournalAIP Conference Proceedings
ISSN0094243X
Open AccessNo