Int. J. of Nanomanufacturing   »   2014 Vol.10, No.1/2

 

 

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

 

Int. J. of Nanomanufacturing, 2014 Vol.10, No.1/2, pp.13 - 25

 

Submission date: 26 Dec 2012
Date of acceptance: 04 Mar 2013
Available online: 01 Feb 2014

 

 

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