Elastic properties and electronic structures of NaAlSi ternary obtained with first-principle calculations

References

• D. Zhang, R. Okuyama, E. Nomura and Y. Matsumaru: ‘Corrosion behaviour of aluminium in molten sodium’, J. Power Sources, 1994, 47, 45–55.
   Web of Science ®Google Scholar
• L. Xijiang, R. Xiong, S. Pengcheng and Z. Di: ‘Studies on reactions between aluminium/aluminium alloy and molten sodium’, Mater. Sci. Eng. A, 2000, 280, 54–57.
   Web of Science ®Google Scholar
• S. Kuroiwa, H. Kawashima, H. Kinoshita, H. Okabe and J. Akimitsu: ‘Superconductivity in ternary silicide NaAlSi with layered diamond-like structure’, Physica C, 2007, 466, 11–15.
   Web of Science ®Google Scholar
• H. B. Rhee, S. Banerjee, E. R. Ylvisaker and W. E. Pickett: ‘NaAlSi: Self-doped semimetallic superconductor with free electrons and covalent holes’, Phys. Rev. B, 2010, 81, 245114.
   Web of Science ®Google Scholar
• J. Qin, W. Lu, D. Zhang and T. Fan: ‘First principles calculation of thermodynamic properties of NaAlSi ternary’, Physica B, 2012, 407, 193–197.
   Web of Science ®Google Scholar
• A. Abdellaoui, M. Ghaffour, M. Bouslama, S. Benalia, A. Ouerdane, B. Abidri and Y. Monteil: ‘Structural phase transition, elastic properties and electronic properties of chalcopyrite CuAlX2 (X = S, Se, Te)’, J. Alloys Compd., 2009, 487, 206–213.
   Web of Science ®Google Scholar
• O. Beckstein, J. E. Klepeis, G. L. W. Hart and O. Pankratov: ‘First-principles elastic constants and electronic structure of α-Pt2Si and PtSi’, Phys. Rev. B, 2001, 63, 134112.
   Web of Science ®Google Scholar
• X. P. Du, Y. X. Wang and V. C. Lo: ‘Investigation of tetragonal ReN2 and WN2 with high shear moduli from first-principles calculations’, Phys. Lett. A, 2010, 374, 2569–2574.
   Web of Science ®Google Scholar
• Z. J. Liu, S. Q. Duan, J. Yan, X. W. Sun, C. R. Zhang and Y. D. Chu: ‘Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite’, Solid State Commun., 2010, 150, 943–948.
   Web of Science ®Google Scholar
• Z. Q. Lv, F. C. Zhang, S. H. Sun, Z. H. Wang, P. Jiang, W. H. Zhang and W. T. Fu: ‘First-principles study on the mechanical, electronic and magnetic properties of Fe3C’, Comput. Mater. Sci., 2008, 44, 690–694.
   Web of Science ®Google Scholar
• X. Tao, Y. Ouyang, H. Liu, F. Zeng, Y. Feng, Y. Du and Z. Jin: ‘Ab initio calculation of the total energy and elastic properties of Laves phase C15 Al2RE (RE = Sc, Y, La, Ce–Lu)’, Comput. Mater. Sci., 2008, 44, 392–399.
   Web of Science ®Google Scholar
• X. Zhang, X. Luo, J. Han, J. Li and W. Han: ‘Electronic structure, elasticity and hardness of diborides of zirconium and hafnium: first principles calculations’, Comput. Mater. Sci., 2008, 44, 411–421.
   Web of Science ®Google Scholar
• N. Zotov and A. Ludwig: ‘First-principles calculations of the elastic constants of Fe–Pt alloys’, Intermetallics, 2008, 16, 113–118.
   Web of Science ®Google Scholar
• P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka and J. Luitz: ‘WIEN2 k, an augmented plane wave plus local orbitals program for calculating crystal properties’; 2001, Vienna, Vienna University of Technology.
   Google Scholar
• P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovitch: ‘QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials’, J. Phys. Condens. Matter, 2009, 21, 395502.
   PubMed Web of Science ®Google Scholar
• J. P. Perdew, K. Burke and M. Ernzerhof: ‘Generalized gradient approximation made simple’, Phys. Rev. Lett., 1996, 77, 3865–3868.
   PubMed Web of Science ®Google Scholar
• H. J. Monkhorst and J. D. Pack: ‘Special points for Brillouin-zone integrations’, Phys. Rev. B, 1976, 13, 5188–5192.
   Web of Science ®Google Scholar
• D. Vanderbilt: ‘Soft self-consistent pseudopotentials in a generalized eigenvalue formalism’, Phys. Rev. B, 1990, 41, 7892–7895.
   PubMed Web of Science ®Google Scholar
• J. P. Perdew and Y. Wang: ‘Accurate and simple analytic representation of the electron–gas correlation energy’, Phys. Rev. B, 1992, 45, 13244–13249.
   PubMed Web of Science ®Google Scholar
• W. Westerhaus and H. U. Schuster: ‘Darstellung und Struktur von NaAlSi und NaAlGe’, J. Chem. Sci., 1979, 34, 352–353.
   Google Scholar
• W. Witt: ‘Absolute Präzisionsbestimmung von Gitterkonstanten an Germanium- und Aluminium-Einkristallen mit Elektroneninterferenzen’, Z. Nat.forsch. A, 1967, 22, 92–95.
   Web of Science ®Google Scholar
• J. F. ThomasJr.: ‘Third-order elastic constants of aluminum’, Phys. Rev., 1968, 175, 955–962.
   Web of Science ®Google Scholar
• D. C. Wallace: ‘Thermodynamics of crystals’; 1972, New York, USA, John Wiley and Sons.
   Google Scholar
• R. Hill: ‘The elastic behavior of a crystalline aggregate’, Proc. Phys. Soc. London Sec. A, 1952, 65, 349–354.
   Google Scholar
• S. F. Pugh: ‘Relations between the elastic moduli and the plastic properties of polycrystalline pure metals’, Philos. Mag., 1953, 45, 823–843.
   Web of Science ®Google Scholar
• I. R. Shein and A. L. Ivanovskii: ‘Electronic properties of novel 6 K superconductor LiFeP in comparison with LiFeAs from first principles calculations’, Solid State Commun., 2010, 150, 152–156.
   Web of Science ®Google Scholar
• I. R. Shein and A. L. Ivanovskii: ‘Electronic bands, Fermi surface, and elastic properties of new 4·2 K superconductor SrPtAs with a honeycomb structure from first principles calculations’, Physica C, 2011, 471, 594–596.
   Web of Science ®Google Scholar