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.

斜方晶系钙钛矿XMnO ₃（X = Nd，Dy和Ho）化合物的结构，电子，磁性和光学性质可通过DFT计算得出。计算的晶格参数和含量原子之间的键长与先前的研究一致。从地层能量值来看，预期本发明化合物是热力学稳定的并且可以产生。电子能带结构和费米表面计算表明，所研究化合物主要涉及离子键和金属属性。磁性计算描绘了XMnO ₃化合物的铁磁行为。根据电子特性和高总磁矩，可以预测有用的电子和磁性应用，例如自旋电子学，特别是对于DyMnO₃。计算出的不同光学性质表明，XMnO ₃在特殊的能量区内是很有前途的光学化合物。