Theoretical study of a body-centered-tetragonal phase of carbon nitride

Eunja Kim, Changfeng Chen, Thomas Köhler, Marcus Elstner, and Thomas Frauenheim
Phys. Rev. B 64, 094107 – Published 13 August 2001
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Abstract

We present the results of a theoretical study of a body-centered-tetragonal (BCT) phase of carbon nitride (CN) with 1:1 stoichiometry using a self-consistent-charge density-functional tight-binding method. This CN phase is highly stable and has a small c/a ratio of 0.34 with complicated N and C dimerization along the c axis. The N atoms form a quasi-one-dimensional polymeric chain structure. Bond lengths as short as 1.16Å between C atoms and 1.11Å between N atoms are obtained along the c axis. However, the bond lengths in the ab plane are considerably longer, yielding only a modest bulk modulus of 243 GPa. We examine the structural and electronic properties to characterize and understand this CN phase.

  • Received 20 December 2000

DOI:https://doi.org/10.1103/PhysRevB.64.094107

©2001 American Physical Society

Authors & Affiliations

Eunja Kim and Changfeng Chen

  • Department of Physics and High Pressure Science Center, University of Nevada, Las Vegas, Nevada 89154

Thomas Köhler, Marcus Elstner, and Thomas Frauenheim

  • Universitaet-GH Paderborn, Fachbereich Physik, Theoretische Physik, 33095 Paderborn, Germany

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Issue

Vol. 64, Iss. 9 — 1 September 2001

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