Abstract
The structural, electronic, magnetic and optical properties of the orthorhombic oxide perovskite XMnO3 (X = Nd, Dy and Ho) compounds are performed using DFT calculations. The calculated lattice parameters and bond length between content atoms agree with previous studies. From the formation energy value, the present compounds are expected to be thermodynamically stable and can be created. The electronic band structure and Fermi surface calculations suggest major involvement of ionic bond and metallic attributes for the studied compounds. The magnetism calculations portray a ferromagnetic behavior for XMnO3 compounds. From the electronic properties and the high total magnetic moment, useful electronic and magnetic applications are predicted, such as spintronic, especially for DyMnO3. The different calculated optical properties show that XMnO3 are promising optical compounds in a special energy zone.
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