The effect of the impurities on the magnetic,electronic and optical properties of Mn5Ge3 |
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| Institution: | 1. Key Laboratory for Advanced Materials, East China University of Science and Technology, Shanghai 200237, PR China;2. Department of Chemistry, Chizhou University, Chizhou 247000, PR China;1. Laboratoire LPR, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria;2. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;3. Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara, 29000, Algeria;1. Unité de physique des dispositifs à semi-conducteurs, Tunis EL MANAR University, 2092 Tunis, Tunisia;2. Faculté des Sciences de Bizerte, Université de Carthage, Zarzouna 7021, Tunisia;3. Physics Department, Faculty of Arts and Sciences, Marmara University, Göztepe, Istanbul 34722, Turkey |
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| Abstract: | Earlier, we experimentally showed a significant effect of oxygen on the magnetic and structural properties of Mn5Ge3 due to the formation of a Nowotny phase of Mn5Ge3Ox. Here, in continuation of this study, we present a theoretical study of the magnetic and electronic properties of Mn5Ge3 and Mn5Ge3Dx (D = B, C, O). It was found that hexagonal Mn5Ge3 is a ferromagnetic metal with two nonequivalent manganese atoms in the structure. Our ab initio calculations also predict the existence of a spin-crossover in Mn5Ge3 under pressure. Impurities reduce saturation magnetization and electrical and thermal conductivity; however, the magnetic susceptibility and Curie temperature increase. Microscopic mechanisms of the effect of the impurities on the magnetic and electronic properties Mn5Ge3 are discussed. |
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