Effect of Spin Polarization on the Structural Properties and Bond Hardness of Fexb(X = 1, 2, 3) Compounds first-Principles Study
Bull. Mater. Sci., Vol. 39, No. 6, October 2016, pp. 1427–1434. c Indian Academy of Sciences. DOI 10.1007/s12034-016-1263-2 Effect of spin polarization on the structural properties and bond hardness of FexB(x = 1, 2, 3) compounds first-principles study AHMED GUEDDOUH1,2,∗, BACHIR BENTRIA1, IBN KHALDOUN LEFKAIER1 and YAHIA BOUROUROU3 1Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP37G, Laghouat 03000, Algeria 2Département de Physique, Faculté des Sciences, Université A.B. Belkaid Tlemcen, BP 119, Tlemcen 13000, Algeria 3Modeling and Simulation in Materials Science Laboratory, University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbès, Algeria MS received 14 November 2014; accepted 17 March 2016 Abstract. In this paper, spin and non-spin polarization (SP, NSP) are performed to study structural properties and bond hardness of Fex B(x = 1, 2, 3) compounds using density functional theory (DFT) within generalized gradient approximation (GGA) to evaluate the effect of spin polarization on these properties. The non-spin-polarization results show that the non-magnetic state (NM) is less stable thermodynamically for Fex B compounds than spin- polarization by the calculated cohesive energy and formation enthalpy. Spin-polarization calculations show that ferromagnetic state (FM) is stable for Fex B structures and carry magnetic moment of 1.12, 1.83 and 2.03 μBinFeB, Fe2BandFe3B, respectively. The calculated lattice parameters, bulk modulus and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus were found between the ferromagnetic and non-magnetic cases, i.e., 6.8, 32.8%, respectively.
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