Estimation of atomic charges in boron nitrides

Authors

  • Levan Chkhartishvili Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175, Georgia
  • Shorena Dekanosidze Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175, Georgia
  • Nodar Maisuradze Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175, Georgia
  • Manana Beridze Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175, Georgia
  • Ramaz Esiava Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175, Georgia

DOI:

https://doi.org/10.15587/1729-4061.2015.44291

Keywords:

point atomic charges model, semiempirical estimates, boron nitrides

Abstract

Boron nitrides (BN) are compounds with bonds of covalent–ionic type. Therefore, binding polarity is an important characteristic affecting their physical properties. Dependencies of measurable parameters on static effective charges of constituent atoms are so complex that, these are virtually undetectable experimentally. As for the theoretically obtained atomic charges in boron nitrides, they are characterized by a significant scatter making them almost unreliable. The general reason for this lies in the impossibility of unambiguous division of the electron density between atoms of elements. It pushes the search for a semiempirical solution of the problem.

We have derived the expression for the effective charge number  in a binary compound (effective charges of B and N atoms should be  and , respectively) depending on number of molecules  in primitive parallelogram, its sectional area  transverse to the external electric field direction, Young’s modulus  and permittivity  in same direction. Semiempirically estimated values of  (in - and -directions) are physically reasonable: hexagonal h-BN – 0.35 and 0.09, cubic c-BN – 0.49, and wurtzite-like w-BN boron nitrides – 0.76 and 0.50.

Also quite natural are qualitative conclusions: in h-BN intra-layer bonds polarity is much stronger than that between hexagonal layers; bonds are stronger polarized in denser modifications c-BN and w-BN, which are characterized by higher coordination numbers as well; bonds polarities in c-BN and along -axis in w-BN are almost indistinguishable; and bonds polarities in - and -directions in w-BN are different.

Obtained static charges can be used in the refinement of the BN electron structure calculations.

Author Biographies

Levan Chkhartishvili, Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175

Professor, Doctor of Physical-Mathematical Sciences

Department of Engineering Physics

Shorena Dekanosidze, Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175

Assistant Professor, Candidate of Technical Sciences

Department of Engineering Physics

Nodar Maisuradze, Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175

Associate Professor, Candidate of Physical-Mathematical Sciences

Department of Engineering Physics

Manana Beridze, Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175

Senior Lecturer, Doctor of Philosophy in Engineering Physics

Department of Engineering Physics

Ramaz Esiava, Georgian Technical University Kostava Ave. 77, Tbilisi, Georgia, 0175

Assistant Professor, Candidate of Technical Sciences

Department of Engineering Physics

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Published

2015-06-17

How to Cite

Chkhartishvili, L., Dekanosidze, S., Maisuradze, N., Beridze, M., & Esiava, R. (2015). Estimation of atomic charges in boron nitrides. Eastern-European Journal of Enterprise Technologies, 3(5(75), 50–57. https://doi.org/10.15587/1729-4061.2015.44291

Issue

Vol. 3 No. 5(75) (2015): Applied physics

Section

Applied physics

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Copyright (c) 2015 Levan Chkhartishvili, Shorena Dekanosidze, Nodar Maisuradze, Manana Beridze, Ramaz Esiava

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