Ab-initio study of optoelectronic and magnetic properties of the orthorhombic NdMnO3 perovskite

作者：Bouadjemi B; Bentata S; Abbad A^*; Benstaali W

来源：Solid State Communications, 2015, 207: 9-15.

DOI：10.1016/j.ssc.2015.02.001

• Semiconductors
• Orthorombic
• Electronic structure
• First-principles

Using the full potential linear augmented plane wave (FPLAPW) method based on density functional theory (OFT), we have studied the structural, electronic, optical and magnetic properties of the orthorhombic perovskite oxide NdMnO3, with both generalized gradient approximation (GGA) and GGA+U approaches, where U is on-site Coulomb interaction correction. We have analyzed the structural parameters, total and partial densities of states. The results show a half-metallic ferromagnetic ground state for NdMnO3 in GGA+U due to the strong hybridization effect between Mn 3d and Nd 4 f states The integer value of the total magnetic moment is one of the significance or the half metallic nature or this material. Furthermore, we have computed optical properties of NdMnO3; we found pronounced peaks occurring in different parts of the spectrum. The results obtained, make the orthorhombic NdMnO3 a promising candidate for application in spintronics and opto-electronics.

• 出版日期2015-4