LDA+U calculation of structural and thermodynamic properties of Ce2O3

doi:10.1007/s11467-014-0414-4

Front. Phys.

2014, Vol. 9

Issue (4) : 483-489 https://doi.org/10.1007/s11467-014-0414-4

RESEARCH ARTICLE

LDA+U calculation of structural and thermodynamic properties of Ce₂O₃

Bo Zhu¹,Yan Cheng^1,²(

),Zhen-Wei Niu¹,Meng Zhou¹,Min Gong^1,^2,^*(

)

1. College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
2. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China

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Abstract

We investigated the structure and thermodynamic properties of the hexagonal Ce₂O₃ by using LDA+U scheme in the frame of density functional theory (DFT), together with the quasi-harmonic Debye model. The obtained lattice constants, bulk modulus, and the insulating gap agree well with the available experimental data. We successfully yielded the temperature dependence of bulk modulus, volume, thermal expansion coefficient, Debye temperature, specific heat as well as the entropy at different U values. It is found that the introduction of the U value cannot only correct the calculation of the structure but also improve the accurate description of the thermodynamic properties of Ce₂O₃. When U = 6 eV the calculated volume (538 Bohr³) at 300 K agrees well with the experimental value (536 Bohr³). The calculated entropy curve becomes more and more close to the experimental curve with the increasing U value.

Keywords ensity functional theory thermodynamic properties quasi-harmonic Debye model Ce₂O₃

Corresponding Author(s): Min Gong

Issue Date: 26 August 2014

Cite this article:

Bo Zhu,Yan Cheng,Zhen-Wei Niu, et al. LDA+U calculation of structural and thermodynamic properties of Ce₂O₃[J]. Front. Phys. , 2014, 9(4): 483-489.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-014-0414-4
https://academic.hep.com.cn/fop/EN/Y2014/V9/I4/483

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 doi: 10.1016/0168-583X(91)95327-A
3	H. Kleykamp, The chemical state of the fission products in oxide fuels, J. Nucl. Mater., 1985, 131(2-3): 221 doi: 10.1016/0022-3115(85)90460-X
4	B. H. Justice and E. F. Westrum, Thermophysical properties of the lanthanide oxides. V. Heat capacity, thermodynamic properties, and energy levels of cerium(III) oxide, J. Phys. Chem., 1969, 73(6): 1959 doi: 10.1021/j100726a052
5	M. E. Huntelaar, A. S. Booij, E. H. P. Cordfunke, R. R. van der Laan, A. C. G. van Genderen, and J. C. van Miltenburg, The thermodynamic properties of Ce2O3 (s) from T→ 0 K to 1500 K, J. Chem. Thermodyn., 2000, 32(4): 465 doi: 10.1006/jcht.1999.0614
6	N. V. Skorodumova, R. Ahuja, S. I. Simak, I. A. Abrikosov, B. Johansson, and B. I. Lundqvist, Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles, Phys. Rev. B, 2001, 64(11): 115108 doi: 10.1103/PhysRevB.64.115108
7	A. J. Cohen, P. Mori-sanchez, and W. T. Yang, Insights into current limitations of density functional theory, Science, 2008, 321(5890): 792 doi: 10.1126/science.1158722
8	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 doi: 10.1103/PhysRevLett.102.126403
9	N. V. Skorodumova, S. I. Simak, B. I. Lundqvist, I. A. Abrikosov, and B. Johansson, Quantum origin of the oxygen storage capability of ceria, Phys<?Pub Caret?>. Rev. Lett., 2002, 89(16): 166601 doi: 10.1103/PhysRevLett.89.166601
10	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): 035115 doi: 10.1103/PhysRevB.75.035115
11	D. A. Andersson, S. I. Simak, B. Johansson, I. A. Abrikosov, and N. V. Skorodumova, Modeling of CeO2, Ce2O3, and CeO2-x in the LDA+U formalism, Phys. Rev. B, 2007, 75(3): 035109 doi: 10.1103/PhysRevB.75.035109
12	J. Graciani, A. M. Márquez, J. J. Plata, Y. Ortega, N. C. Hernández, A. Meyer, C. M. Zicovich-Wilson, and J. F. Sanz, Comparative study of the performance of hybrid DFT functionals in highly correlated oxides: The case of CeO2 and Ce2O3, J. Chem. Theory Comput., 2011, 7(1): 56 doi: 10.1021/ct100430q
13	Y. Y. Qi, Z. W. Niu, C. Cheng, and Y. Cheng, Structural and elastic properties of Ce2O3 under pressure from LDA+U method, Front. Phys., 2013, 8(4): 405 doi: 10.1007/s11467-013-0331-y
14	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 doi: 10.1103/RevModPhys.64.1045
15	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 doi: 10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C
16	A. Otero-de-la-Roza and V. Lua?a, Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data, Comput. Phys. Commun., 2011, 182(8): 1708 doi: 10.1016/j.cpc.2011.04.016
17	A. Otero-de-la-Roza, D. Abbasi-Pérez, and V. Lua?a, GIBBS2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation, Comput. Phys. Commun., 2011, 182(10): 2232 doi: 10.1016/j.cpc.2011.05.009
18	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 doi: 10.1139/p80-159
19	V. I. Anisimov, I. V. Solovyev, and M. A. Korotin, Densityfunctional theory and NiO photoemission spectra, Phys. Rev. B, 1993, 48(23): 16929 doi: 10.1103/PhysRevB.48.16929
20	M. Cococcioni and S. de Gironcoli, Linear response approach to the calculation of the effective interaction parameters in the LDA+U method, Phys. Rev. B, 2005, 71(3): 035105 doi: 10.1103/PhysRevB.71.035105
21	H. J. Monkhorst and J. D. Pack, Special points for Brillouinzone integrations, Phys. Rev. B, 1976, 13(12): 5188 doi: 10.1103/PhysRevB.13.5188
22	L. Y. Lu, X. R. Chen, B. R. Yu, and Q. Q. Gou, Firstprinciples calculations for transition phase and thermodynamic properties of GaAs, Chin. Phys., 2006, 15(4): 802 doi: 10.1088/1009-1963/15/4/022
23	X. L. Zhou, K. Liu, X. R. Chen, and J. Zhu, Structural and thermodynamic properties of AlB2 compound, Chin. Phys., 2006, 15(12): 3014 doi: 10.1088/1009-1963/15/12/040
24	Y. J. Hao, Y. Cheng, Y. J. Wang, and X. R. Chen, Elastic and thermodynamic properties of c-BN from first-principles calculations, Chin. Phys., 2007, 16(1): 217 doi: 10.1088/1009-1963/16/1/037
25	J. Chang, X. R. Chen, W. Zhang, and J. Zhu, Firstprinciples investigations on elastic and thermodynamic properties of zinc-blende structure BeS, Chin. Phys. B, 2008, 17(4): 1377 doi: 10.1088/1674-1056/17/4/037
26	X. F. Li, G. F. Ji, F. Zhao, X. R. Chen, and D. Alfe, Firstprinciples calculations of elastic and electronic properties of NbB2 under pressure, J. Phys.: Condens. Matter, 2009, 21(2): 025505 doi: 10.1088/0953-8984/21/2/025505
27	H. Z. Guo, X. R. Chen, L. C. Cai, and J. Gao, Structural and thermodynamic properties of MgB2 from first-principles calculations, Solid State Commun., 2005, 134(3): 787 doi: 10.1016/j.ssc.2005.03.040
28	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, Comp. Mater. Sci., 2012, 58(2) : 125 doi: 10.1016/j.commatsci.2012.02.019
29	H. Barnighausen and G. Schiller, The crystal structure of alfa-Ce2O3, J. Less-Common Met., 1985, 110(1-2): 385 doi: 10.1016/0022-5088(85)90347-9
30	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): 034712 doi: 10.1063/1.2206184
31	J. Heyd and G. E. Scuseria, Assessment and validation of a screened Coulomb hybrid density functional, J. Chem. Phys., 2004, 120(16): 7274 doi: 10.1063/1.1668634
32	F. Birch, Finite elastic strain of cubic crystals, Phys. Rev., 1947, 71(11): 809 doi: 10.1103/PhysRev.71.809
33	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 doi: 10.1016/0925-8388(96)02293-1
34	G. Y. Adachi and N. Imanaka, The binary rare earth oxides, Chem. Rev., 1998, 98: 1479 doi: 10.1021/cr940055h

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