Quasi-classical estimates of the lattice constant and band gap of a crystal: Two-dimensional boron nitride

Chkhartishvili, Levan

doi:10.1134/1.1825560

Cited by 12 publications

(9 citation statements)

References 18 publications

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“…However, neglecting the insignificant redistribution of valence electrons arisen from association of atoms into a molecular or crystalline structure, the quasi-classical selfaction energy of the substance is approximated by the sum of self-action energies of constituent atoms: A complete quasi-classical theory of substance including calculation schemes for structural and binding, as well as for electronic spectrum characteristics, one can find in [102,103]. These schemes have been applied successfully for Na molecular and crystalline structures [104], various diatomic molecules [60,61], boron nanotubes [105,106], and mainly for one-, two-and threedimensional structural modifications of boron nitridediatomic molecule, isolated plane sheet, hexagonal h-BN, cubic c-BN, and wurtzite-like w-BN crystals [59,60,64,[73][74][75]107,108].…”

Section: Quasi-classical Binding Energy Of Substancementioning

confidence: 99%

“…There were also obtained number of unequal bond lengths: (1.266-1.283), (1.371-1.378), (1.427-1.442), (1.434-1.444), (1.520-1.536), and (1.553-1.576) Å. The finiteness of the quasi-classical atomic radii allowed us to obtain the B−N bond length for an infinite boron nitride sheet within the initial quasi-classical approxima-tion [73]. The calculated dependence of the molar binding energy on the lattice constant exhibits a maximum of 23.0 eV at 2.64 Å, which should correspond to the equilibrium state for an isolated hexagonal layer (analytical optimization [74] of the lattice parameter using the binding energy calculated in quasi-classical approximation, which is possible only by neglecting the vibration energy, yields slightly different values: 23.2 eV and 2.66 Å, respectively).…”

Section: Boron Nitride Sheetmentioning

confidence: 99%

“…The lattice constant of 2.64 Å implies B−N bond length of 1.52 Å. Correction in energy introduced by zero-point vibrations was estimated as 0.242 eV/mole [65,73].…”

Section: Boron Nitride Sheetmentioning

confidence: 99%

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Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Chkhartishvili¹,

Murusidze²

2010

MSA

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Section: Quasi-classical Binding Energy Of Substancementioning

confidence: 99%

Section: Boron Nitride Sheetmentioning

confidence: 99%

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Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Chkhartishvili¹,

Murusidze²

2010

MSA

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“…This method has been successfully applied to electronic structure calculations performed for various modifications of boron nitride, BN, one of the most important boron compounds [91][92][93][94], as well as metal-doped β-rhombohedral boron [95].…”

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confidence: 99%

Electronic Structure of Boron Flat Holeless Sheet

Chkhartishvili

Murusidze

Becker³

2019

Condensed Matter

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The electronic band structure, namely energy band surfaces and densities-of-states (DoS), of a hypothetical flat and ideally perfect, i.e., without any type of holes, boron sheet with a triangular network is calculated within a quasi-classical approach. It is shown to have metallic properties as is expected for most of the possible structural modifications of boron sheets. The Fermi curve of the boron flat sheet is found to be consisted of 6 parts of 3 closed curves, which can be approximated by ellipses representing the quadric energy-dispersion of the conduction electrons. The effective mass of electrons at the Fermi level in a boron flat sheet is found to be too small compared with the free electron mass m 0 and to be highly anisotropic. Its values distinctly differ in directions Γ–K and Γ–M: m Γ – K / m 0 ≈ 0.480 and m Γ – M / m 0 ≈ 0.052 , respectively. The low effective mass of conduction electrons, m σ / m 0 ≈ 0.094 , indicates their high mobility and, hence, high conductivity of the boron sheet. The effects of buckling/puckering and the presence of hexagonal or other type of holes expected in real boron sheets can be considered as perturbations of the obtained electronic structure and theoretically taken into account as effects of higher order.

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“…When compared to three-dimensional (3D) bulk substances, low-dimensional structures are anticipated to exhibit new properties due to quantum confinement and/or surface and interfacial effects. 3 Their unusual physical and chemical properties [4][5][6] can promote novel applications in engineering. Boron nitride low-dimensional materials are among the most promising inorganic nanosystems explored so far.…”

Section: Introductionmentioning

confidence: 99%

Gradient and Layered Boron Nitride Formation Under Effect of Concentrated Light in a Flow of Nitrogen

Sartinska¹,

Kasumov²,

Timofeeva³

et al. 2017

ECB

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Results of the effect of concentrated light energy in a xenon high-flux optical furnace on transformation of boron nitride (BN) and boron (B) powders in a flow of nitrogen are presented. Raman, Auger Electron (AES), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning and transmission electron microscopes (SEM and TEM), and the measurement of band gap using transmittance technique have been employed for investigation of the properties of produced nanostructures. According Raman, AES and FTIR study the surface of all prepared nano powders is composed of BN. XRD disclosed pure amorphous boron inside particle. Gradient transformation pure boron to BN in the framework of one particle as well as layered nanostructure was observed by TEM study. Dependence of a square of the optical absorption coefficient for a deposited BN film versus the photon energy of incident light has confirmed a gradient and layered nature of the prepared BN nanostructures. * Corresponding AuthorFax: +380 (0) 44-4242131 E-Mail: sart@ipms.kiev.ua [a

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Quasi-classical estimates of the lattice constant and band gap of a crystal: Two-dimensional boron nitride

Cited by 12 publications

References 18 publications

Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Electronic Structure of Boron Flat Holeless Sheet

Gradient and Layered Boron Nitride Formation Under Effect of Concentrated Light in a Flow of Nitrogen

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