Structural and elastic properties of Ce₂O₃ under pressure from LDA+U method

Abstract

We investigate the structural and elastic properties of hexagonal Ce₂O₃ under pressure using LDA+U scheme in the frame of density functional theory (DFT). The obtained lattice constants and bulk modulus agree well with the available experimental and other theoretical data. The pressure dependences of normalized lattice parameters a/a₀ and c/c₀, ratio c/a, and normalized primitive volume V/V₀ of Ce₂O₃ are obtained. Moreover, the pressure dependences of elastic properties and three anisotropies of elastic waves of Ce₂O₃ are investigated for the first time. We find that the negative value of C₄₄ is indicative of the structural instability of the hexagonal structure Ce₂O₃ at zero temperature and 30 GPa. Finally, the density of states (DOS) of Ce₂O₃ under pressure is investigated.

Keywords

elastic properties / high pressure / density functional theory / Ce₂O₃

References

[1] A. Trovarelli, Catalysis by Ceria and Related Materials, London: Imperial College Press, 2002

[2] M. Kobayashi, and M. Ishii, Excellent radiation-resistivity of cerium-doped gadolinium silicate scintillators, Nucl. Instrum. Methods B, 1991, 61(4): 491

[3] H. Kleykamp, The chemical state of the fission products in oxide fuels, J. Nucl. Mater., 1985, 131(2-3): 221

[4] J. Graciani, A. M. M’arquez, J. J. Plata, Y. Ortega, N. C. Hern’andez, A. Meyer, C. M. Zicovich-Wilson, and J. F. Sanz, Comparative study on the performance of hybrid DFT functionals in highly correlated oxides: The case of CeO2 and Ce2O3, J. Chem. Theory Comput., 2011, 7(1): 56

[5] T. Yamamoto, H. Momida, T. Hamada, T. Uda, and T. Ohno, First-principles study of dielectric properties of cerium oxide, Thin Solid Films, 2005, 486(1–2): 136

[6] O. L. Anderson, A simplified method for calculating the debye temperature from elastic constants, J. Phys. Chem. Solids, 1963, 24(7): 909

[7] A. I. Shelykh, A. V. Prokofiev, and B. T. Melekh, Fiz. Tverd. Tela, 1996, 38: 91

[8] A. V. Prokofiev, A. I. Shelykh, and B. T. Melekh, Periodicity in the band gap variation of Ln₂X₃ (X= O, S, Se) in the lanthanide series, J. Alloy. Comp., 1996, 242(1–2): 41

[9] V. I. Anisimov, J. Zaanen, and O. K. Andersen, Band theory and Mott insulators: Hubbard U instead of Stoner I, Phys. Rev. B, 1991, 44(3): 943

[10] D. A. Andersson, S. I. Simak, B. Johansson, I. A. Abrikosov, and N. V. Skorodumova, Modeling of CeO₂, Ce₂O₃, and CeO_2txin the LDA+U formalism, Phys. Rev. B, 2007, 75(3): 0351 09

[11] C. Loschen, J. Carrasco, K. M. Neyman, and F. Illas, Firstprinciples LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter, Phys. Rev. B, 2007, 75(3): 0351 15

[12] J. L. F. Da Silva, Stability of the Ce2O3 phases: A DFT+U investigation, Phys. Rev. B, 2007, 76(19): 193108

[13] L. V. Pourovskii, B. Amadon, S. Biermann, and A. Georges, Self-consistency over the charge density in dynamical meanfield theory: A linear muffin-tin implementation and some physical implications, Phys. Rev. B, 2007, 76(23): 235101

[14] B. Amadon, A self-consistent DFT+ DMFT scheme in the projector augmented wave method: applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+ U, J. Phys.: Condens. Matter, 2012, 24(7): 0756 04

[15] H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Localized and itinerant states in lanthanide oxides united by GW@LDA+U, Phys. Rev. Lett., 2009, 102(12): 126403

[16] P. J. Hay, R. L. Martin, J. Uddin, and G. E. Scuseria, Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional, J. Chem. Phys., 2006, 125(3): 0347 12

[17] A. D. Becke, A new mixing of Hartree–Fock and local density-functional theories, J. Chem. Phys., 1993, 98(2): 1372

[18] J. L. F. Da Silva, M. V. Ganduglia-Pirovano, and J. Sauer, Stability of the Ce2O3 phases: A DFT+U investigation, Phys. Rev. B, 2007, 76(19): 193108

[19] M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias, and J. D. Joannopoulos, Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients, Rev. Mod. Phys., 1992, 64(4): 1045

[20] V. Milman, B. Winkler, J. A. White, C. J. Packard, M. C. Payne, E. V. Akhmatskaya, and R. H. Nobes, Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study, Int. J. Quantum Chem., 2000, 77(5): 895

[21] S. H. Vosko, L. Wilk, and M. Nusair, Accurate spindependent electron liquid correlation energies for local spin density calculations: A critical analysis, Can. J. Phys., 1980, 58(8): 1200

[22] H. J. Monkhorst and J. D. Pack, Special points for Brillouinzone integrations, Phys. Rev. B, 1976, 13(12): 5188

[23] D. C.Wallace, Thermodynamics of Crystals, New York: Wiley, 1972

[24] W. Voigt, Lehrbuch der Kristallphysik, Leipzig: Taubner, 1928

[25] A. Reuss, Berechnung der Flieβgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle, Z. Angew. Math. Mech., 1929, 9(1): 49

[26] K. B. Panda, and K. S. Ravi Chandran, Determination of elastic constants of titanium diboride (TiB2) from first principles using FLAPW implementation of the density functional theory, Comput. Mater. Sci., 2006, 35(2): 134

[27] Y. J. Hao, X. R. Chen, H. L. Cui, and Y. L. Bai, Firstprinciples calculations of elastic constants of c-BN, Physica B, 2006, 382(1–2): 118

[28] Z. L. Liu, X. R. Chen, and Y. L. Wang, First-principles calculations of elastic properties of LiBC, Physica B, 2006, 381(1–2): 139

[29] X. F. Li, G. F. Ji, F. Zhao, X. R. Chen, and D. Alfè, Firstprinciples calculations of elastic and electronic properties of NbB2 under pressure, J. Phys.: Condens. Matter, 2009, 21(2): 0255 05

[30] X. L. Yuan, D. Q. Wei, Y. Cheng, G. F. Ji, Q. M. Zhang, and Z. Z. Gong, Pressure effects on elastic and thermodynamic properties of Zr3Al intermetallic compound, Comput. Mater. Sci., 2012, 58: 125

[31] P. Wang, C. G. Piao, R. Y. Meng, Y. Cheng, and G. F. Ji, Elastic and electronic properties of YNi2B2C under pressure from first principles, Physica B, 2012, 407: 227

[32] P. Wang, Y. Cheng, X. H. Zhu, X. R. Chen, and G. F. Ji, First principles investigations on elastic and electronic properties of BaHfN2 under pressure, J. Alloy. Comp., 2012, 526:74

[33] H. Barnighausen and G. Schiller, The crystal structure of A-Ce2O3, J. Less Common Met., 1985, 110(1–2): 385

[34] F. Birch, Finite elastic strain of cubic crystals, Phys. Rev., 1947, 71(11): 809

[35] G. V. Sin’ko and N. A. Smirnov, Ab initio calculations of elastic constants and thermodynamic properties of bcc, fcc, and hcp Al crystals under pressure, J. Phys.: Condens. Matter, 2002, 14(29): 6989

[36] S. F. Pugh, Philos. Mag., 1954, 45: 833

[37] M. A. Auld, Acoustic Fields and Waves in Solids, Vol. I, New York: Wiley, 1973

[38] G. Steinle-Neumann, L. Stixrude, and R. E. Cohen, Firstprinciples elastic constants for the hcp transition metals Fe, Co, and Re at high pressure, Phys. Rev. B, 1999, 60(2): 791

[39] M. Born and K. Huang, Dynamical Theory of Crystal Lattices, Oxford: Clarendon, 1954

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