naa a22 4500 510803652 CHVBK 20180411083407.0 cr unu---uuuuu 180411e20130301xx s 000 0 eng 10.1007/s11664-012-2377-y doi (NATIONALLICENCE)springer-10.1007/s11664-012-2377-y Band Profile Comparison of the Cubic Perovskites CaCoO3 and SrCoO3 [Elektronische Daten] [Zahid Ali, Iftikhar Ahmad] Structural geometries, electronic band structures, spin densities, and magnetic properties of the cubic perovskites CaCoO3 and SrCoO3 are studied using the highly accurate spin-polarized density functional theory. It is found that the structural parameters and geometry of SrCoO3 are consistent with experimental results. Careful analysis of the band profiles reveals that the overall electronic band structure of CaCoO3 is similar to the electronic band structure of SrCoO3, with a small difference in details. The total and partial densities of states show that CaCoO3 and SrCoO3 compounds are ferromagnetic metals. The calculated magnetic moments of these compounds also reveal that they are ferromagnets. Furthermore, the comparison of the calculated magnetic moments for Co and SrCoO3 is consistent with experimental results, confirming the validity of our theoretical results. On the basis of the presented electronic structure and magnetic properties, it is expected that CaCoO3 is also a colossal magnetoresistive material like SrCoO3. TMS, 2012 CMR nationallicence ferromagnetic metals nationallicence magnetic perovskites nationallicence crystal field splitting nationallicence Ali Zahid Department of Physics, Materials Modeling Center, University of Malakand, Chakdara, Dir(L), Pakistan aut Ahmad Iftikhar Department of Physics, Materials Modeling Center, University of Malakand, Chakdara, Dir(L), Pakistan aut Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/3(2013-03-01), 438-444 0361-5235 42:3<438 2013 42 11664 https://doi.org/10.1007/s11664-012-2377-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-012-2377-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ali Zahid Department of Physics, Materials Modeling Center, University of Malakand, Chakdara, Dir(L), Pakistan aut NATIONALLICENCE 700 1- Ahmad Iftikhar Department of Physics, Materials Modeling Center, University of Malakand, Chakdara, Dir(L), Pakistan aut NATIONALLICENCE 773 0- Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/3(2013-03-01), 438-444 0361-5235 42:3<438 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer