Ab initio study of electronic, magnetic, and spectroscopic properties in A- and B-site-ordered perovskite CaCu3Fe2Sb2O12

作者：Fujii Hitoshi^*; Toyoda Masayuki; Momida Hiroyoshi; Mizumaki Masaichiro; Kimura Shigeru; Oguchi Tamio

来源：Physical Review B, 2014, 90(1): 014430.

DOI：10.1103/PhysRevB.90.014430

Electronic structure, magnetism, x-ray absorption spectroscopy (XAS), and x-ray magnetic circular dichroism (XMCD) spectra of A-and B-site-ordered quadruple perovskite CaCu3Fe2Sb2O12 (CCFSO) were studied using first-principles calculations with inclusion of spin-orbit coupling. The calculated XAS and XMCD spectra for Cu and Fe at the L-3,L-2 edges were consistent with a recent experiment and indicate ferrimagnetic ordering with antiparallel magnetic moments between Cu and Fe. The magnetic exchange coupling constants were also calculated to clarify the detailed mechanism of the ferrimagnetic ordering in CCFSO. The coupling constants for Cu-Cu, Fe-Fe, and Cu-Fe pairs were found to be moderate ferromagnetic, weak antiferromagnetic, and strong antiferromagnetic, respectively. From the analysis of the calculated density of states and magnetization density, the microscopic origin of the strong antiferromagnetic coupling between Cu and Fe was successfully elucidated by the superexchange mechanism via the Cu(d(x2-y2))-O(p(x))-Fe(t(2g)) exchange path.

• 出版日期2014-7-25