First principle study of band structure calculations in the local density approximations (LDA) as well as in the generalized gradient approximations (GGA) have been used to determine the electronic structure of SrMO3 where M stands for Ti, Zr and Mo. Occurrence of band gap proves SrTiO3 and SrZrO3 to be insulating. A small band gap is observed in SrMoO3 perovskite signifies it to be metallic. Band structures are found to compare well with the available data in the literature showing the relevance of this approach. ABINIT computer code has been used to carry out all the calculations.
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Research Article| May 06 2016
First principle study of band structure of SrMO3 perovskites
AIP Conf. Proc. 1728, 020292 (2016)
Avinash Daga, Smita Sharma; First principle study of band structure of SrMO3 perovskites. AIP Conf. Proc. 6 May 2016; 1728 (1): 020292. https://doi.org/10.1063/1.4946343
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