J Supercond Nov Magn DOI 10.1007/s10948-015-3189-0 ORIGINAL PAPER The Magnetism Behavior of Fe 0.93 V 0.02 Cr 0.05 S 2 Pyrite Within Ab Initio Calculation Younes Ziat 1 · Zakaryaa Zarhri 1 · Amine Slassi 1 · Abdelilah Benyoussef 1,2,3 · Abdallah El Kenz 1 Received: 10 April 2015 / Accepted: 23 July 2015 © Springer Science+Business Media New York 2015 Abstract The Korringa-Kohn-Rostoker approximation method combined with coherent potential approximation (KKR-CPA) and the parameterization of Vosko, Wilk, and Nusair (VWN) for ab initio calculations have been used to study the magnetism impacts of the vanadium-and- chromium-doped and vanadium-and-chromium-co-doped FeS 2 pyrite. Our results show that the antiferromagnetic (AFM) stability belongs to super-exchange coupling type and then to the existing disordered local moment (DLM) in Fe 0.98 V 0.02 S 2 . However, Fe 0.95 Cr 0.05 S 2 shows that the ferromagnetic (FM) stability belongs to double-exchange coupling type and is having a considered Curie tempera- ture (T C ) which leads to significant magnetic proprieties. Moreover, 3d-3d hybridization of transition metals shows that is believed to result half-metal proprieties for the Fe 0.93 V 0.02 Cr 0.05 S 2 system, so V and Cr could be inter- acting with 3p orbital of S. As a result, this forms the p-d orbital hybridization producing an efficient magnetic moment field to line up the V and Cr magnetic moment and stabilizing the half-metallic (FM) state, beside having a high magnetic moment and an evaluated useful T C in eventual spintronic applications.  Abdallah El Kenz elkenz@fsr.ac.ma 1 LMPHE (URAC 12), Facult´ e des Sciences, Universit´ e Mohammed V, Rabat, Morocco 2 Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat, Morocco 3 Hassan II Academy of Science and Technology, Rabat, Morocco Keywords FeS 2 pyrite · Fe 0.93 V 0.02 Cr 0.05 S 2 · Ferromagnetism · DLM · Super exchange · FM · Double exchange · 3d-3d hybridization · Curie temperature (T C ) 1 Introduction The most common naturally taking place metal sulfide is FeS 2 pyrite structure [1]. Pearce et al. [2] talked about the electrical and magnetic proprieties of sulfides (MnS 2 hauerite, FeS 2 pyrite, NiS 2 vaesite, etc.) as well as his point of view that sulfurs have major areas of potential tech- nological exploitation in photovoltaics and in solar energy conversion devices, magnetic recording devices, etc. Since the semiconductors have been requested nowa- days to be developed (spintronic and other related appli- cations), we are going to focus on the present work on FeS 2 pyrite as a dilated magnetic semiconductor (DMS), because transition metal (TM) sulfide minerals are hav- ing an immense industrial value beside technological and economic values, and these minerals are considered as the major source of metals. Moreover, the valuable metals such as gold and platinum group elements are often associ- ated with the sulfide ores [3]. Naturally occurring pyrite is mainly commonly found in three main crystal forms, and the most common is the cubic form (100) surface, which is also found in octahedral (111) surface and pyritohedral (210) surface crystals [4]. The DMS study within simula- tion combined with different methods and approaches is a helpful complement beside the experimental side. For this purpose, many studies have been taken place in semi- conductor simulation. As an example, Boujnah et al. [5] talked about the ferromagnetism and optical absorption in cubic ZrO 2 within mBj and generalized gradient approxi- mation (GGA) approach using the WIEN2K code. Also in