The Structural Stabilities and Electronic Properties of Orthorhombic and Rhombohedral LaCrO₃ — A First-Principles Study

Abstract:

The equilibrium structures of orthorhombic LaCrO₃ (O-LaCrO₃) and rhombohedral LaCrO₃ (R-LaCrO₃) crystals were investigated by using the plane-wave self consistent field (PWSCF) method based on density functional theory (DFT). The optimized lattice parameters for both phases are in accordance with experimental results reported in literature, confirming the reliability of LSDA+U scheme used in the calculations. We have quantificationally investigated the binding energies and electronic properties of these two types of LaCrO₃ crystals. The negative total energy and binding energies indicate the ground state property and the good structrual stability of O-LaCrO₃ crystal, which is important for the preparation of nano materials, the synthesis of ceramic materials made of doped O-LaCrO₃ crytals, as well as their applications in high technology fields, and predict the metastable property of R-LaCrO₃ crystal. Furthermore, the band structures show that O-LaCrO₃ is a direct semiconductor with wide energy gap, while R-LaCrO₃ is an indirect semiconductor with narrow energy gap. The interaction between Cr and O atoms in O-LaCrO₃ crystal possesses the character of covalent bonding.

• Periodical: Advanced Materials Research (Volumes 622-623)
• Pages: 734-738
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.622-623.734
• Online since: December 2012
• Authors: Qing Gong Song, Ling Ling Song, Hui Zhao, Tong Wei, Jian Hai Kang
• Keywords: Binding Energies, Crystal Structure, DFT, Electronic Property, LaCrO₃

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