Journal
PHYSICAL REVIEW B
Volume 80, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.224412
Keywords
ab initio calculations; antiferromagnetic materials; band structure; iron compounds; strontium compounds
Funding
- Advanced Materials Research Unit
- Swarnajaynti
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Using first-principles density-functional calculations, together with exact diagonalization of Fe-Mo Hamiltonian constructed in a first-principles Wannier-function basis, we studied the electronic structure of La-doped double-perovskite compound Sr2FeMoO6. Our calculation shows stabilization of kinetic-energy-driven antiferromagnetic phase for La-rich compounds, in agreement with the results obtained on the basis of previous model calculations.
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