نوع مقاله : مقاله پژوهشی کامل
نویسندگان
دانشگاه شاهرود
چکیده
کلیدواژهها
عنوان مقاله [English]
In this paper, we study the NdMnO3 manganite compound based on the density function theory and using the local spin density LSDA and local spin density plus Hubbard energy LSDA+U approximations. The magnetic and electronic structures of this system were studied using these approximations. After the optimization of volume and structure parameters, the ground state magnetic phase, magnetic moments of atoms and local and total density of states of the atoms were calculated by considering different Hubbard energy. The results of ground state energy showed that although the ferromagnetic and anti-ferromagnetic phases are in competition but the ferromagnetic phase is more stable. The magnetic moments and the density of states calculated from LSDA+U lead to reasonable result but LSDA results are not accurate. The results of density of states indicated that the 3d orbitals of Mn atom, contributed in conduction and hybridization, are the most effective orbital in magnetic properties of the compound.
کلیدواژهها [English]
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