AMPC  Vol.3 No.2 , June 2013
Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO3 Rhombohedral Perovskite
Abstract: We study the structural, elastic and electronic properties of perovskite insulator LaAlO3 using two different methods: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation and local density approximation GGA + mBJ. We have evaluated the ground state quantities. Also, we have presented the results of the band structure and densities of states. These results are in favourable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of this compound, we have analyzed the thermodynamic properties.
Cite this paper: A. Boudali, F. Saadaoui, M. Zemouli, M. Khodja and K. Amara, "Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO3 Rhombohedral Perovskite," Advances in Materials Physics and Chemistry, Vol. 3 No. 2, 2013, pp. 146-152. doi: 10.4236/ampc.2013.32020.

[1]   B.-E. Park and H. Ishiwara, “Formation of LaAlO3 Films on Si (100) Substrates Using Molecular Beam Deposition,” Applied Physics Letters, Vol. 82, No. 8, 2003 pp. 1197-1199. doi:10.1063/1.1556966

[2]   S. G. Lim, S. Kriventsov, T. N. Jackson, J. H. Haeni, D. G. Schlom, A. M. Balbashov, R. Uecker, P. Reiche, J. L. Freeouf and G. Lucovsky, “Dielectric Functions and Optical Bandgaps of High-K Dielectrics for Metal-OxideSemiconductor Field-Effect Transistors by far Ultraviolet Spectroscopic Ellipsometry,” Journal of Applied Physics, Vol. 91, No. 7, 2002, pp. 4500-4505. doi:10.1063/1.1456246

[3]   X. Lu, Z. G. Liu, Y. P. Wang, Y. Yang, X. P. Wang, H. W. Zhou and B. Y. Nguyen, “Lattice Symmetry Applied in Transfer-Matrix Methods for Photonic Crystals,” Journal of Applied Physics, Vol. 94, No. 2, 2003, pp. 811-821. doi:10.1063/1.1587011

[4]   P. Delugas, V. Fiorentini and A. Filippetti, “Dielectric Properties and Long-Wavelength Optical Modes of the High-κ Oxide LaAlO3,” Physical Review B, Vol. 71, No. 13, 2005, pp. 134302-134307. doi:10.1103/PhysRevB.71.134302

[5]   L. F. Edge, D. G. S4chlom, S. A. Chambers, E. Cicerrella, J. L. Freeouf, B. Holländer and J. Schubert, “Measurement of the Band Offsets between Amorphous LaAlO3 and Silicon,” Applied Physics Letters, Vol. 84, No. 2, 2004, pp. 726-728 .doi:10.1063/1.1644055

[6]   P. Sivasubramani, M. J. Kim, B. E. Gnade, R. M. Wallace, L. F. Edge, D. G. Schlom, H. S. Craft and J.-P. Maria, “Outdiffusion of La and Al from Amorphous LaAlO3 in Direct Contact with Si (001),” Applied Physics Letters, Vol. 86, No. 20, 2005, Article ID: 201901. doi:10.1063/1.1928316

[7]   X. H. Zeng, L. H. Zhang, G. J. Zhao, J. Xu, Y. Hang, H. Y. Pang, M. Y. Jie, C. F. Yan and X. M. He, “Crystal Growth and Optical properties of LaAlO3 and Ce-Doped LaAlO3 Single Crystals,” Journal of Crystal Growth, Vol. 271, No. 1-2, 2004, pp. 319-324. doi:10.1016/j.jcrysgro.2004.07.032

[8]   M. Losurdo, M. M. Giangregorio, M. Luchena, P. Capezzuto, G. Bruno, R. G. Toro, G. Malandrino, I. L. Fragalà and R. Lo Nigro, “Structural-Optical Study of High-Dielectric-Constant Oxide Films,” Applied Surface Science, Vol. 253, No. 1, 2006, pp. 322-327. doi:10.1016/j.apsusc.2006.06.004

[9]   A. A. Demkov, R. Lui, X. Zhang and H. Loechelt, “Study of Aniline on a Si(111)7×7 Surface by Scanning Tunneling Microscopy,” Journal of Vacuum Science & Technology B, Vol. 18, No. 5, 2000, pp. 2335-2338. doi:10.1116/1.1310659

[10]   H. Wadati, Y. Hotta, A. Fujimori, T. Susaki, H. Y. Hwang, Y. Takata, K. Horiba, M. Matsunami, S. Shin, M. Yabashi, K. Tamasaku, Y. Nishino and T. Ishikawa, “Hard X-Ray Photoemission Study of LaAlO3/LaVO3 Multilayers,” Physical Review B, Vol. 77, No. 4, 2008, Article ID: 045122. doi:10.1103/PhysRevB.77.045122

[11]   R. A. B. Devine, “Infrared and Electrical Properties of Amorphous Sputtered (LaxAl1-x)2O3 Films,” Journal of Applied Physics, Vol. 93, No. 12, 2003, pp. 9938-9942. doi:10.1063/1.1576299

[12]   V. V. Afanas’ev, A. Stesmans, C. Zhao, M. Caymax, T. Heeg and J. Schubert, Y. Jia, D. G. Schlom and G. Lucovsky, “Band Alignment between (100) Si and Complex Rare Earth/Transition Metal Oxides,” Applied Physics Letters, Vol. 85, No. 24, 2004, pp. 5917-5919. doi:10.1063/1.1829781

[13]   B.-E. Park and H. Ishiwara, “Electrical Properties of LaAlO3/Si and Sr0.8Bi2.2Ta2O9/LaAlO3/Si Structures,” Applied Physics Letters, Vol. 79, No. 6, 2001, pp. 806-808. doi:10.1063/1.1380246

[14]   Y. Y. Mi, Z. Yu, S. J. Wang, P. C. Lim, Y. L. Foo, A. C. H. Huan and C. K. Ong, “Epitaxial LaAlO3 Thin Film on Silicon: Structure and Electronic Properties,” Applied Physics Letters, Vol. 90, No. 18, 2007, Article ID: 181925. doi:10.1063/1.2736277

[15]   V. Garcia, M. Bibes, J.-L. Maurice, E. Jacquet, K. Bouzehouane, J.-P. Contour and A. Barthélémy, “Spin-Dependent Tunneling through High-k LaAlO3,” Applied Physics Letters, Vol. 87, No. 21, 2005, Article ID: 212501. doi:10.1063/1.2132526

[16]   E. Cicerrella, J. L. Freeouf, L. F. Edge, D. G. Schlom, T. Heeg, J. Schubert and S. A. Chambers, “Optical Properties of La-Based High-K Dielectric Films,” Journal of Vacuum Science & Technology A, Vol. 23, No. 6, 2005, pp. 1676-1680. doi:10.1116/1.2056555

[17]   A. A. Knizhnik, I. M. Iskandarova, A. A. Bagatur’yants, B. V. Potapkin, L. R. C. Fonseca and A. Korkin, “FirstPrinciples Calculations of the Electrical Properties of LaAlO3 and Its Interface with Si,” Physical Review B, Vol. 72, No. 23, 2005, Article ID: 235329. doi:10.1103/PhysRevB.72.235329

[18]   P. Delugas, V. Fiorentini and A. Filippetti, “Dielectric Properties and Long-Wavelength Optical Modes of the High-κ Oxide LaAlO3,” Physical Review B, Vol. 71, No. 13, 2005, Article ID: 134302. doi:10.1103/PhysRevB.71.134302

[19]   P. W. Peacock and J. Robertson, “Band Offsets and Schottky Barrier Heights of High Dielectric Constant Oxides,” Journal of Applied Physics, Vol. 92, No. 8, 2002, pp. 4712-4721. doi:10.1063/1.1506388

[20]   K. Xiong, J. Robertson and S. J. Clark, “Defect States in the High-Dielectric-Constant Gate Oxide LaAlO3,” Applied Physics Letters, Vol. 89, No. 2, 2006, Article ID: 022907. doi:10.1063/1.2221521

[21]   K. Xiong, J. Robertson and S. J. Clark, “Electronic Defects in LaAlO3,” Microelectronic Engineering, Vol. 85, No. 1, 2008, pp. 65-69. doi:10.1016/j.mee.2007.01.181

[22]   C. J. Först, K. Schwarz and P. E. Blöchl, “Structural and Electronic Properties of the Interface between the High-k Oxide LaAlO3 and Si (001),” Physical Review Letters, Vol. 95, No. 13, 2005, Article ID: 137602. doi:10.1103/PhysRevLett.95.137602

[23]   J. L.Tang, J. Zhu, W. F. Qin, J. Xiong, Y. Zhang and Y. R. Li, “Atomic Relaxation and Electronic Redistribution of LaAlO3 (001) Surfaces,” Physics Letters A, Vol. 365, No. 1-2, 2007, pp. 149-155. doi:10.1016/j.physleta.2006.12.072

[24]   R. Pentcheva and W. E. Pickett, “Charge Localization or Itineracy at LaAlO3/SrTiO3 Interfaces: Hole Polarons, Oxygen Vacancies, and Mobile Electrons,” Physical Review B, Vol. 74, No. 3, 2006, Article ID: 035112. doi:10.1103/PhysRevB.74.035112

[25]   C. H. Lanier, J. M. Rondinelli, B. Deng, R. Kilaas, K. R. Poeppelmeier and L. D. Marks, “Surface Reconstruction with a Fractional Hole: (√5×√5)R26.6° LaAlO3 (001),” Physical Review Letters, Vol. 98, No. 8, 2007, Article ID: 086102. doi:10.1103/PhysRevLett.98.086102

[26]   S. Gemming and G. Seifert, “SrTiO3 (001) LaAlO3 (001) Multilayers: A Density-Functional Investigation,” Acta Materialia, Vol. 54, No. 16, 2006, pp. 4299-4306 doi:10.1016/j.actamat.2006.05.023

[27]   C. J. Howard, B. J. Kennedy and B. C. Chakoumakos, “Neutron Powder Diffraction Study of Rhombohedral Rare-Earth Aluminates and the Rhombohedral to Cubic Phase Transition,” Journal of Physics: Condensed Matter, Vol. 12, No. 4, 2000, pp. 349-365. doi:10.1088/0953-8984/12/4/301

[28]   P. Blaha, K. Schwarz and P. Sorantin “Full-Potential, Linearized Augmented Plane Wave Programs for Crystalline Systems,” Computer Physics Communications, Vol. 59, No. 2, 1990, pp 399-415. doi:10.1016/0010-4655(90)90187-6

[29]   M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark and M. C. Payne, “First-Principles Simulation: Ideas, Illustrations and the CASTEP Code,” Journal of Physics: Condensed Matter, Vol. 14, No. 11, 2002. pp. 2717-2744. doi:10.1088/0953-8984/14/11/301

[30]   J. P. Perdew, S. Burke and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Physical Review Letters, Vol. 77, No. 18, 1996, pp. 3865-3868. doi:10.1103/PhysRevLett.77.3865

[31]   F. Tran and P. Blaha, “Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential,” Physical Review Letters, Vol. 102, No. 22, 2009, Article ID: 226401. doi:10.1103/PhysRevLett.102.226401

[32]   L. Kleinman and D. M. Bylander, “Efficacious Form for Model Pseudopotentials,” Physical Review Letters, Vol. 48, No. 20, 1982, pp. 1425-1428. doi:10.1103/PhysRevLett.48.1425

[33]   A. Boudali, B. Amrani , M. Driss khodja, A. Abada and K. Amara, “First-Principles Study of Structural, Elastic, Electronic, and Thermal Properties of LaAlO3 Perovskite,” Computational Materials Science, Vol. 45, No. 4, 2009, pp. 1068-1072. doi:10.1016/j.commatsci.2009.01.011

[34]   M. A. Blanco, E. Francisco and V. Luaña, “GIBBS: Isothermal-Isobaric Thermodynamics of Solids from Energy Curves Using a Quasi-Harmonic Debye Model,” Computer Physics Communications, Vol. 158, No. 1, 2004, pp. 57-72. doi:10.1016/j.comphy.2003.12.001

[35]   M. A. Blanco, A. Martín Pendás, E. Francisco, J. M. Recio and R. Franco, “Thermodynamical Properties of Solids from Microscopic Theory: Applications to MgF2 and Al2O3,” Journal of Molecular Structure: THEOCHEM, Vol. 368, 1996, pp. 245-255. doi:10.1016/S0166-1280(96)90571-0

[36]   M. Flórez, J. M. Recio, E. Francisco, M. A. Blanco and A. M. Pendás, “First-Principles Study of the Rocksalt-Cesium Chloride Relative Phase Stability in Alkali Halides,” Physical Review, Vol. 66, No. 14, 2002, pp. 144112144719.

[37]   E. Francisco, J. M. Recio, M. A. Blanco and A. M. Pendás, “Quantum-Mechanical Study of Thermodynamic and Bonding Properties of MgF2,” The Journal of Physical Chemistry, Vol. 102, No. 9, 1998, pp. 1595-1601. doi:10.1021/jp972516j

[38]   E. Francisco, M. A. Blanco and G. Sanjurjo, “Atomistic simulation of SrF2 polymorphs,” Physical Review, Vol. 63, No. 9, 2001, Article ID: 094107.

[39]   J. P. Poirier, “Introduction to the Physics of the Earth’s Interior,” Cambridge University Press, Oxford, 2000. doi:10.1017/CBO9781139164467

[40]   R. Hill, “The Elastic Behaviour of a Crystalline Aggregate,” Proceedings of the Physical Society, Vol. 65, No. 5, 1952, pp. 349-354. doi:10.1088/0370-1298/65/5/307

[41]   N. Iles, A. Kellou, K. D. Khodja, B. Amrani, F. Lemoigno, D. Bourbie and H. Aourag, “Atomistic Study of Structural, Elastic, Electronic and Thermal Properties of Perovskites Ba(Ti,Zr,Nb)O3,” Computational Materials Science, Vol. 39, No. 4, 2007, pp. 896-902. doi:10.1016/j.commatsci.2006.10.012

[42]   V. G. Tyuterev and N. Vast, “Murnaghan’s Equation of State for the Electronic Ground State Energy,” Computational Materials Science, Vol. 38, No. 2, 2006, pp. 350353. doi:10.1016/j.commatsci.2005.08.012

[43]   X. Luo and B. Wang, “First-Principles Study of the Electronic and Optical Properties in Rhombohedral LaAlO3,” Journal of Applied Physics, Vol. 104, No. 5, 2008, Article ID: 053503. doi:10.1063/1.2973671

[44]   D. Koller, F. Tran and P. Blaha, “Merits and Limits of the Modified Becke-Johnson Exchange Potential,” Physical Review, Vol. 83, No. 19, 2011, pp. 195134-195143. doi:10.1103/PhysRevB.83.195134

[45]   D. J. Singh, “Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional,” Physical Review, Vol. 82, No. 20, 2010, pp. 205102-205119. doi:10.1103/PhysRevB.82.205102

[46]   A. Einstein, “Die Plackschen Theorie der Strahlung und die Theorie der spezifischen Warme,” Annalen der Physik, Vol. 22, No. 2, 1907, pp. 180-190.

[47]   W. Nernst, A. F. Lindemann and Z. Elektrochem, “Angew,” The Journal of Physical Chemistry, Vol. 17, No. 817, 1977.

[48]   P. Debye, “The Theory of Specific Warmth,” Annalen Der Physik, Vol. 39, No. 14, 1912, pp. 789-839.

[49]   A. T. Petit and P. L. Dulong, “Recherches sur Quelques Points Importants de la Théorie de la Chaleur,” Annales de Chimie et de Physique, Vol. 10, 1819, pp. 395-413.

[50]   M. A. Carpenter, T. W. Darling, J. D. Bass, D. L. Lakshtanov, S. V. Sinogeikin and S. D. Jacobsen, “American Geophysical Union Fall Meeting,” 2006 (unpublished).

[51]   X. Luo and B. Wang, “Structural and Elastic Properties of LaAlO3 from First-Principles Calculations,” Journal of Applied Physics, Vol. 104, No. 7, 2008, Article ID: 073518. doi:10.1063/1.2990068