FP-LMTO investigations of mechanical stability and high pressure of platinum nitride compounds |
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| Authors: | M Rabah D Rached R Khenata N Moulay A Zenati |
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| Institution: | 1. Laboratoire des Matériaux Magnétiques, Faculté Des Sciences, Université Djillali Liabes de Sidi Bel-Abbès, Sidi Bel-Abbès (22000), Algérie;2. Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Centre Universitaire de Mascara, Mascara-29000, Algérie;1. Faculty of Science, Maejo University, Chiang Mai 50290, Thailand;2. Department of Physics, Ubonratchathani University, Ubonratchathani 31490, Thailand;3. International Training Institute for Materials Science (ITIMS), Hanoi University of Science and Technology, No. 1, Dai Co Viet, Hanoi, Viet Nam;4. Department of Physics, Kasetsart University, Bangkok 10900, Thailand;5. School of Physics, Institute of Science, and NANOTEC-SUT Center of Excellence of Advanced Functional Nanomaterials, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand;6. Department of Physics and Materials Science, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand;1. Physics Department, Egra SSB College, Egra, Purba Medinipur 721429, West Bengal, India;2. Kendriya Vihar C-4/60, VIP Road, Kolkata 700052, India;1. Laboratory of Materials Physics and Its Applications, University of M''sila, 28000, M''sila, Algeria;2. Department of Physics, Faculty of Science, University of M''sila, 28000, M''sila, Algeria;1. Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria;2. Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University,Khandwa Road Campus, Indore 452001, India;3. Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar,Perlis, Malaysia;4. Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria;1. Department of Metallurgical and Material Engineering, Jadavpur University, Kolkata 700032, India;2. Aryabhatta Center for Nanoscience and Nanotechnology, Aryabhatta Knowledge University, Patna 800001, India;3. Vidya Vihar Institute of Technology, Maranga, Purnea 854303, India;4. School of Mines and Metallurgy, Kazi Nazrul University, Asansol 713340, India;5. Dr. M. N. Dastur School of Materials Science and Engineering, Indian Institute of Engineering Science and Technology, Howrah 711103, India |
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| Abstract: | We report local density functional calculations using the full potential linear muffin-tin orbital (FP-LMTO) method for binary platinum nitride (PtN), in five different crystal structures, the rock salt (B1), zinc-blende (B3), wurtzite (B4), nickel arsenide (B8), and PbS (B10) phases. The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus and its pressure derivative of PtN in these phases are determined and compared with the other available experimental and theoretical works.Our calculations confirm in the B3 structure that PtN is found to be mechanically stable with a large bulk modulus B=232.45 GPa and at a sufficiently high pressure the B81 structure would be favoured.The theoretical transition pressure from zinc blende (B3) to NiAs (B81), zinc-blende (B3) to rock-salt (B1) and zinc-blende (B3) to PbO (B10) is determined to be 9.10 GPa, 9.85 GPa and 69.35 GPa, respectively. Our calculation shows also in five different structures for PtN a high bulk modulus is a good indicator of a hard material. |
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