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Open AccessArticle

Theoretical Investigations of the Hexagonal Germanium Carbonitride

1
College of Airworthiness, Civil Aviation University of China, Tianjin 300300, China
2
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; https://doi.org/10.3390/ma11050655
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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MDPI and ACS Style

Yu, X.; Ma, Z.; Suriguge; Wang, P. Theoretical Investigations of the Hexagonal Germanium Carbonitride. Materials 2018, 11, 655.

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