Title: The structural stabilities and electronic properties of orthorhombic and rhombohedral LaGaO₃: a first-principles study

Authors: Qing-Gong Song; Quanguo Du; Lingling Song; Hui Zhao; Yanrui Guo

Addresses: Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China ' Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China ' College of Science, Hebei University of Technology, Tianjin 300130, China ' College of Science, Hebei University of Technology, Tianjin 300130, China ' Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300, China

Abstract: The equilibrium crystal structures, formation enthalpies, binding energies, and electronic properties of orthorhombic LaGaO₃ (O-LaGaO₃) and rhombohedral LaGaO₃ (R-LaGaO₃) were studied by using the first-principles method based on density functional theory. The optimal lattice parameters for both phases are in good accordance with available experimental results, which confirms the reliability of the selected calculation scheme. The deduced formation enthalpies of both phases are consistent with the experimental results reported by researchers. The negative formation enthalpies and binding energies, as well as the low DOS values at Fermi levels congruously indicate the stability of O-LaGaO₃ and R-LaGaO₃. The O-LaGaO₃ possesses advantage in technical applications because of its better stability than R-LaGaO₃. Furthermore, both O- and R-LaGaO₃ are indirect semiconductors with wide energy gaps.

Keywords: structural stability; electronic properties; lanthanum gallate; orthorhombic LaGaO3; rhombohedral LaGaO3; first principles; nanomanufacturing; equilibrium crystal structure; formation enthalpy; binding energy; density functional theory; indirect semiconductors; energy gaps; nanotechnology.

DOI: 10.1504/IJNM.2014.058993

International Journal of Nanomanufacturing, 2014 Vol.10 No.1/2, pp.13 - 25

Received: 28 Dec 2012
Accepted: 04 Mar 2013
Published online: 17 May 2014 *

Full-text access for editors Full-text access for subscribers Purchase this article Comment on this article