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Open AccessArticle

Theoretical Investigations of the Hexagonal Germanium Carbonitride

College of Airworthiness, Civil Aviation University of China, Tianjin 300300, China
Department of Mechanical and Electrical Engineering, Hetao College, Bayannur Inner Mongolia 015000, China
Author to whom correspondence should be addressed.
Materials 2018, 11(5), 655;
Received: 21 March 2018 / Revised: 18 April 2018 / Accepted: 19 April 2018 / Published: 24 April 2018
The structural, mechanical, elastic anisotropic, and electronic properties of hexagonal germanium carbonitride (h-GeCN) are systematically investigated using the first-principle calculations method with the ultrasoft pseudopotential scheme in the frame of generalized gradient approximation in the present work. The h-GeCN are mechanically and dynamically stable, as proved by the elastic constants and phonon spectra, respectively. The h-GeCN is brittle because the ratio B/G and Poisson’s ratio v of the h-GeCN are less than 1.75 and 0.26, respectively. For h-GeCN, from brittleness to ductility, the transformation pressures are 5.56 GPa and 5.63 GPa for B/G and Poisson’s ratio v, respectively. The h-GeCN exhibits the greater elastic anisotropy in Young’s modulus and the sound velocities. In addition, the calculated band structure of h-GeCN reveals that there is no band gap for h-GeCN with the HSE06 hybrid functional, so the h-GeCN is metallic. View Full-Text
Keywords: GeCN; mechanical properties; elastic anisotropy properties; electronic properties GeCN; mechanical properties; elastic anisotropy properties; electronic properties
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Yu, X.; Ma, Z.; Suriguge; Wang, P. Theoretical Investigations of the Hexagonal Germanium Carbonitride. Materials 2018, 11, 655.

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