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Structural, elastic, magnetic and electronic properties of 4d perovskite CaTcO3: a DFT+U investigation
1Department of Physics and Institute of Theoretical Physics, Nanjing Normal University, Nanjing 210046, People's Republic of China.
Abstract:
The structural, elastic, magnetic and electronic properties of 4d high Neél temperature perovskite (Pv) CaTcO(3) have been studied using density functional theory plus the Hubbard U (DFT+U) method. The degree of correlations of CaTcO(3) is determined with a reasonable value of U. The compound is found to be an indirect band gap semiconductor with G-type antiferromagnetic ordering and large superexchange interactions. Large anisotropic compression behavior is found that is much alike the case of Pv CaIrO(3) reported by recent high pressure experiment. The b and c axes decrease linearly with pressure whereas the a axis nearly keeps constant and even slightly expands after ~23 GPa. Finally, we predict the single crystal elastic constants and investigate the polycrystalline elastic properties.
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