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Thermodynamic stability and properties of boron subnitrides from first principles
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Max Planck Institute Eisenforsch GmbH, Germany.
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 6, 064206Article, review/survey (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 95, no 6, 064206
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-136168DOI: 10.1103/PhysRevB.95.064206ISI: 000394658500001OAI: oai:DiVA.org:liu-136168DiVA: diva2:1086660
Note

Funding Agencies|Swedish Research Council (VR) [621-2011- 4417, 330-2014-6336, 2014-4750]; Marie Sklodowska Curie Actions [INCA 600398]; CeNano at Linkoping University; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]

Available from: 2017-04-03 Created: 2017-04-03 Last updated: 2017-04-25

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