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G. Kresse and J. Furthuller, “Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set,” Computational Materials Science, Vol. 6, No. 1, 1996, pp. 15-50. doi:10.1016/0927-0256(96)00008-0

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• TITLE: A First Principles Investigation of the Mechanical Properties of g-TlN

  AUTHORS: Qing Peng, Chao Liang, Wei Ji, Suvranu De

  KEYWORDS: g-TlN; Mechanical Properties; High Order Elastic Constants; Density Functional Theory; 2D Materials

  JOURNAL NAME: Modeling and Numerical Simulation of Material Science, Vol.2 No.4, October 22, 2012

  ABSTRACT: We investigate the structure and mechanical properties of proposed graphene-like hexagonal thallium nitride monolayer (g-TlN) using first-principles calculations based on density-functional theory. Compared to graphene-like hexagonal boron nitride monolayer (g-BN), g-TlN is much softer, with 12% in-plane stiffness, 25%, 22%, and 20% ultimate strengths in armchair, zigzag, and biaxial strains respectively. However, g-TlN has a larger Poisson’s ratio, 0.69, about 3.1 times that of g-BN. It was found that the g-TlN also sustains much smaller strains before rupture. We obtained the second, third, fourth, and fifth order elastic constants for a rigorous continuum description of the elastic response of g-TlN. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson’s ratio monotonically decreases with increasing pressure.