Investigations of structural,electronic, mechanical and lattice dynamic properties of TiRu3 and TiOs3 compounds |
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| Institution: | 1. Department of Metallurgy and Materials Engineering, Ahievran University, Kırşehir, Turkey;2. TUBİTAK UME Optics Laboratory 41470 Gebze, Kocaeli, Turkey;3. Engineering Department, Fatih Sultan Mehmet Vakif University, Istanbul 34080, Turkey;4. Deparment of Physics, Amasya University, Amasya, Turkey;5. Materials Science and Engineering Department, Sakarya University, Sakarya 54687, Turkey;6. Department of Physics, Muş Alparslan University, Muş, Turkey;1. Computer Education and Instructional Technology, Usak University, Usak 64200, Turkey;2. Department of Physics, Arts and Sciences, Cukurova University, Adana 01100, Turkey;1. Département de Génie mécanique, Faculté de la Technologie, Université Amar Telidji de Laghouat, 03000, Laghouat, Algeria;2. Département des Sciences Techniques, Faculté de la Technologie, Université de Laghouat, 03000, Laghouat, Algeria;3. Laboratoire de Recherche : Caractérisation et Valorisation des Ressources Naturelles, Université de Bordj Bou Arreridj (34000), Algeria;4. Laboratoire de Génie des Procédés, Université Amar Telidji de Laghouat, B.P. 37G, Route de Ghardaïa, 03000, Laghouat, Algeria;5. Laboratory of Materials and Electronic Systems (LMSE), Faculty of Sciences and Technology, Mohamed Elbachir El Ibrahimi, Bordj Bou Arreridj University, Bordj Bou Arreridj (34000), Algeria;1. Department of Mathematics, COMSATS University Islamabad, Lahore-Campus, Lahore 54000, Pakistan;2. CAMS, UCP Business School, University of Central Punjab, Lahore, Pakistan;3. Department of Mathematics, Aspire College, Hafizabad, Pakistan |
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| Abstract: | Ab initio calculations of structural, electronic, elastic, and phonon properties of TiRu3 and TiOs3 compounds have been studied using the density functional theory (DFT) within the generalized gradient approximation (GGA). The basic structural properties such as lattice constants, bulk modulus and pressure derivative of bulk modulus of these compounds were studied and compared with the previous theoretical data. Electronic band structures and partial densities of states for TiRu3 and TiOs3 compounds were computed and analyzed. The electronic band calculations showed that the TiRu3 and TiOs3 compounds have metallic nature. Phonon spectra, their total and projected densities of states for these compounds were computed by using a linear-response method in the framework of the density functional perturbation theory. The specific heat capacities at a constant volume CV and Debye temperature of TiCr3 and TiOs3 compounds were also calculated and discussed. |
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