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  Thermodynamic stability and properties of boron subnitrides from first principles

Ektarawong, A., Simak, S. I., & Alling, B. (2017). Thermodynamic stability and properties of boron subnitrides from first principles. Physical Review B, 95(6): 064206. doi:10.1103/PhysRevB.95.064206.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-7085-A Version Permalink: http://hdl.handle.net/21.11116/0000-0002-5721-7
Genre: Journal Article

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 Creators:
Ektarawong, A.1, Author              
Simak, Sergei I.2, Author              
Alling, Björn3, 4, Author              
Affiliations:
1Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
2Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
3Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
4Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              

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Free keywords: BRILLOUIN-ZONE INTEGRATIONS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; RICH SOLIDS; HIGH-PRESSURE; 3-DIMENSIONAL VISUALIZATION; ARSENIDE B12AS2; PHASE-DIAGRAM; NITRIDE; CRYSTALLOGRAPHYPhysics;
 Abstract: We use the first-principles approach to clarify the thermodynamic stability as a function of pressure and temperature of three different alpha-rhombohedral-boron-like boron subnitrides, with the compositions of B6N, B13N2, and B38N6, proposed in the literature. We find that, out of these subnitrides with the structural units of B-12(N-N), B-12(NBN), and [B-12(N-N)](0.33)[B-12(NBN)](0.67), respectively, only B38N6, represented by [B-12(N-N)](0.33)[B-12(NBN)](0.67), is thermodynamically stable. Beyond a pressure of about 7.5 GPa depending on the temperature, also B38N6 becomes unstable, and decomposes into cubic boron nitride and a-tetragonalboron- like boron subnitride B50N2. The thermodynamic stability of boron subnitrides and relevant competing phases is determined by the Gibbs free energy, in which the contributions from the lattice vibrations and the configurational disorder are obtained within the quasiharmonic and the mean-field approximations, respectively. We calculate lattice parameters, elastic constants, phonon and electronic density of states, and demonstrate that [B-12(N-N)](0.33)[B-12(NBN)](0.67) is bothmechanically and dynamically stable, and is an electrical semiconductor. The simulated x-ray powder-diffraction pattern as well as the calculated lattice parameters of [B-12(N-N)](0.33)[B-12(NBN)](0.67) are found to be in good agreement with those of the experimentally synthesized boron subnitrides reported in the literature, verifying that B38N6 is the stable composition of a-rhombohedral-boron-like boron subnitride.

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Language(s): eng - English
 Dates: 20172017-02-24
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 95 (6) Sequence Number: 064206 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008