Magnetic ordering and electronic structure of the ternary iron arsenide
*Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000, Algérie
†Université Libanaise, Faculté des sciences (I), Laboratoire de Physique et d’Electronique (LPE), Elhadath Beirut, Lebanon
‡The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34014 Trieste, Italy
§Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan
¶Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, Mascara 29000, Algeria
∥Dipartimento di Fisica Universita di Roma “La Sapienza”, I-00185 Roma, Italy
**Department of Physics, An-Najah National University, 970 Nablus, Palestine
††Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia
In this paper, we report structural parameters, magnetic ordering and the electronic structure of the tetragonal and orthorhombic ternary iron arsenide compound . Ab initio calculations are performed by the means of full-potential linearized augmented plane waves plus local orbitals method for both spin states. The local spin density plus Hubbard potential () and generalized gradient plus Hubbard potential () approximations are used to treat the exchange and correlation potentials. The results mainly show that orthorhombic compound has an antiferromagnetic spin ordering. Both spin-up and spin-down polarizations are considered to investigate the band structure, density of states and electron charge density. High density of states population at the Fermi level reveals metallic character of this material. The magnetism property arises essentially from the orbital of iron atom.
