Abstract
We have performed first-principles calculations of structural, elastic, thermodynamic, and electronic properties of anti-perovskites AIIICNi3 (AIII = Al, Ga, In), by using the full-potential linearized augmented plane wave (FP-LAPW) method combined with the quasi-harmonic Debye model. We carried out our calculations within the local density approximation (LDA) and the generalized gradient approximation (GGA-PBE and GGA-PBEsol functionals). Our results constitute interesting first predictions in the case of many elastic parameters of the anti-perovskites AIIICNi3, among them elastic parameters of AlCNi3 and GaCNi3 and some polycrystalline elastic parameters of InCNi3. We also report for the first time calculated values, at ambient conditions, of Grüneisen parameter, thermal expansion coefficient, specific heat at constant pressure, specific heat at constant volume, isothermal bulk modulus, and adiabatic bulk modulus for AlCNi3, GaCNi3, and InCNi3. Band structure, total and partial densities of states, and charge density have been obtained and analyzed. Electronic structure results show metallic behavior for the three compounds. Ni 3d states play dominant role near the Fermi level and there is a strong hybridization between Ni 3d and C 2p states. In addition, as AIIICNi3 synthesized samples are expected to be carbon-deficient, we calculated structural, elastic, and thermodynamic properties of sub-stoichiometric AlC x Ni3 materials.
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T. He, O. Huang, A.P. Ramirez, Y. Wang, K.A. Regan, N. Rogado, M.A. Hayward, M.K. Haas, J.S. Slusky, K. Inumara, H.W. Zandbergen, N.P. Ong, R.J. Cava, Nature 411, 54 (2001)
P. Tong, Y.P. Sun, X.B. Zhu, W.H. Song, Phys. Rev. B 74, 224416 (2006)
A.F. Dong, G.C. Che, W.W. Huang, S.L. Jia, H. Chen, Z.X. Zhao, Physica C 422, 65 (2005)
M. Uehara, T. Amano, S. Takano, T. Kori, T. Yamazaki, Y. Kimishima, Physica C 440, 6 (2006)
M. Uehara, T. Yamazaki, T. Kori, T. Kashida, Y. Kimishima, I. Hase, J. Phys. Soc. Jpn 76, 034714 (2007)
P. Tong, Y.P. Sun, X.B. Zhu, W.H. Song, Phys. Rev. B 73, 245106 (2006)
P. Tong, Y.P. Sun, X.B. Zhu, W.H. Song, Solid State Commun. 141, 336 (2007)
M.S. Park, J.S. Giim, S.H. Park, Y.W. Lee, E.J. Choi, Supercond. Sci. Technol. 17, 274 (2004)
I.R. Shein, A.L. Ivanovskii, Phys. Rev. B 77, 104101 (2008)
M. Sieberer, P. Mohn, J. Redinger, Phys. Rev. B 75, 024431 (2007)
S.Q. Wu, Z.F. Hou, Z.Z. Zhu, Physica B 403, 4232 (2008)
E. Sjöstedt, L. Nordström, D.J. Singh, Solid State Commun. 114, 15 (2000)
G.K.H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt, L. Nordström, Phys. Rev. B 64, 195134 (2001)
K. Schwarz, P. Blaha, G.K.H. Madsen, Comput. Phys. Commun. 147, 71 (2002)
M.A. Blanco, E. Francisco, V. Luaña, Comput. Phys. Commun. 158, 57 (2004)
L.Y. Lu, X.R. Chen, Y. Cheng, J.Z. Zhao, Solid State Commun. 136, 152 (2005)
P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)
W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria, 2001)
G.I. Csonka, J.P. Perdew, A. Ruzsinszky, P.H.T. Philipsen, S. Lebègue, J. Paier, O.A. Vydrov, J.G. Ángyán, Phys. Rev. B 79, 157107 (2009)
P. Haas, F. Tran, P. Blaha, Phys. Rev. B 79, 085104 (2009)
Y. Zhao, D.G. Truhlar J. Chem. Phys. 128, 184109 (2008)
J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100, 136406 (2008)
J.P. Perdew, A. Ruzsinszky, M. Ernzerhof, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 102, 039902 (2009)
D.M. Ceperley, B.J. Alder, Phys. Rev. Lett. 45, 566 (1980)
J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
S. Narasimhan, S. de Gironcoli, Phys. Rev. B 65, 064302 (2002)
F. Birch, Phys. Rev. 71, 809 (1947)
F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944)
F. Boutaïba, A. Zaoui, M. Ferhat, Physica B 406, 265 (2011)
C.M.I. Okoye, Solid State Commun. 136, 605 (2005)
S. Kurth, J.P. Perdew, P. Blaha, Int. J. Quantum Chem. 75, 889 (1999)
F. Tran, R. Laskowski, P. Blaha, K. Schwarz, Phys. Rev. B 75, 115131 (2007)
R. Jeanloz, Phys. Rev. B 38, 805 (1988)
J. Haines, J.M. Léger, G. Bocquillon, Annu. Rev. Mater. Res. 31, 1 (2001)
D.G. Pettifor, Mater. Sci. Technol. 8, 345 (1992)
R. Hill, Proc. Phys. Soc. A 65, 349 (1952)
E. Kröner, J. Mech. Phys. Solids 15, 319 (1967)
L. Thomsen, J. Geophys. Res. 77, 315 (1972)
S.F. Pugh, Philos. Mag. 45, 823 (1954)
I.N. Frantsevich, F.F. Voronov, S.A. Bokuta, in Elastic Constants and Elastic Moduli of Metals and Insulators Handbook, edited by I.N. Frantsevich (Naukova Dumka, Kiev, 1983), p. 60
R. Roy, D.K. Agrawal, H.A. McKinstry, Annu. Rev. Mater. Sci. 19, 59 (1989)
P.E. Blöchl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223 (1994)
M.D. Johannes, W.E. Pickett, Phys. Rev. B 70, 060507(R) (2004)
P.J.T. Joseph, P.P. Singh, J. Phys.: Condens. Matter 18, 5333 (2006)
R. Zeller, P.H. Dederichs, Phys. Stat. Sol. B 55, 831 (1973)
B. Budiansky, J. Mech. Phys. Solids 13, 223 (1965)
J. Korringa, J. Math. Phys. 14, 509 (1973)
H. Kiewel, L. Fritsche, Phys. Rev. B 50, 5 (1994)
J.E. Gubernatis, J.A. Krumhansl, J. Appl. Phys. 46, 1875 (1975)
E. Domany, J.E. Gubernatis, J.A. Krumhansl, J. Geophys. Res. 80, 4851 (1975)
E. Schreiber, O.L. Anderson, N. Soga, Elastic Constants and their Measurements (McGraw-Hill, New York, 1973)
O.L. Anderson, J. Phys. Chem. Solids 24, 909 (1963)
G. Gökoǧlu, J. Phys. Chem. Solids 69, 2924 (2008)
P. Wachter, M. Filzmoser, J. Rebizant, Physica B 293, 199 (2001)
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Saadaoui, F., Driss Khodja, F., Kadoun, AED. et al. First-principles calculations of structural, elastic, thermodynamic, and electronic properties of anti-perovskites AIIICNi3 (AIII = Al, Ga, In). Eur. Phys. J. B 88, 316 (2015). https://doi.org/10.1140/epjb/e2015-60065-x
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DOI: https://doi.org/10.1140/epjb/e2015-60065-x