Structural, elastic and thermodynamic properties of the tetragonal structure of germanium carbonitride

The structural, mechanical, electronic and thermodynamic properties of the tetragonal structure germanium carbonitride (t-GeCN) were first investigated using the density function theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation and the local dens...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of physics and chemistry of solids 2016-04, Vol.91, p.106-113
Main Authors: Xing, Mengjiang, Li, Binhua, Yu, Zhengtao, Chen, Qi
Format: Article
Language:English
Subjects:
Anisotropic properties
Anisotropy
Debye temperature
Elastic constants
Elastic properties
Electronic structure
Germanium carbonitride
Mathematical analysis
Mathematical models
Semiconductors
Thermal expansion
Thermodynamic properties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structural, mechanical, electronic and thermodynamic properties of the tetragonal structure germanium carbonitride (t-GeCN) were first investigated using the density function theory with the ultrasoft psedopotential scheme in the frame of the generalized gradient approximation and the local density approximation. The elastic constants have confirmed that the t-GeCN is mechanically stable and phonon spectra have confirmed that the t-GeCN is dynamically stable. The anisotropy studies show that t-GeCN exhibits a larger anisotropy in its Poisson's ratio, Young's modulus, shear modulus, sound velocities and universal elastic anisotropy index. Electronic structure study shows that t-GeCN is an indirect semiconductor with band gap of 0.628eV. The thermodynamic properties of t-GeCN, including Debye temperature, heat capacity, Grüneisen parameter and thermal expansion coefficient are investigated utilizing the quasi-harmonic Debye model. •We first report a new phase of germanium carbonitride.•The stability, electronic, and thermodynamic properties of t-GeCN are calculated.•The elastic anisotropy of t-GeCN are discussed.
ISSN:0022-3697
1879-2553
DOI:10.1016/j.jpcs.2015.12.011