Structural,elastic and electronic properties of ACTi3 (A=Al,In and Tl) antiperovskite |
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| Authors: | Y Medkour A Roumili M Boudissa D Maouche |
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| Institution: | 1. Department of Physics, Faculty of Sciences, University of Setif, Algeria;2. Laboratoire d’Etudes des Surfaces et Interfaces des Matériaux Solides (LESIMS), Université de Sétif, Algeria;3. Laboratory for Developing New Materials and their Characterizations, University of Setif, Algeria;1. Photon Factory, Institute of Materials Structure Science (IMSS), High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki 305-0801, Japan;2. Department of Materials Structure Science, SOKENDAI (The Graduate University for Advanced Studies), Tsukuba, Ibaraki 305-0801, Japan;1. Center for Computational Materials Science, University of Malakand, Chakdara, Pakistan;2. Department of Physics, University of Malakand, Chakdara, Pakistan;3. Department of Physics, Hakim Sabzevari University, Sabzevar, Iran;4. Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan, Iran;5. Department of Chemistry, University of Malakand, Chakdara, Pakistan;1. Department of Physics, National Taiwan University, Taipei, 10617, Taiwan;2. Department of Physics, Jamia Milia Islamia New Delhi, 110025, India;3. Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Sector 12, Chandigarh, 160012, India;4. Department of Mechanical Engineering, National Taiwan University of Science and Technology, 43 Keelung Road, Section 4, Taipei, 10607, Taiwan;5. Department of Physics, College of Science, King Saud University, Riyadh, Saudi Arabia |
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| Abstract: | First principle calculations were performed to investigate the structural, elastic and electronic properties of unexplored antiperovskite ACTi3, with A=Al, In and Tl. The calculated structural parameters were found to be in good agreement with the available experimental data, with deviations being less than 2.7%. The bulk modulus was found to be equal to 155 GPa for AlCTi3 and to a value 5% lower, 147 GPa, for TlCTi3. For values of applied pressures up to 40 GPa, elastic moduli were calculated and the mechanical stability criteria were verified. The band structure of these compounds has been found to display a metallic character, with strong ionic–covalent bonds between Ti and C atoms, and ionic bonds along A and Ti atoms. The overlap population analysis showed that the stiffness decreases with an increase in the antibonding state between Ti and A atoms. |
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