Abstract
A comparative study of electronic structure and magnetic properties of SrCrO3 and SrMoO3 has been carried out using FPLAPW method with density-functional theory. The calculated results suggest that both compounds are nonmagnetic (NM) metal in cubic structures at room temperature, and they exhibit very similar band structure and electronic properties except more extend Mo 4d orbitals than Cr 3d electronic states. However, the electronic structure and magnetic properties exhibit remarkable differences between them in the low temperature phases. SrCrO3 is with a C-AFM ground state with magnetic moment of 1.18μB/Cr in the tetragonal structure, while SrMoO3 is with a NM ground state in the orthorhombic structure. It is assumed that the extend 4d orbitals may be the reason which results in NM solution at low temperature phase of SrMoO3.
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