• Current Applied Physics
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• 제18권11호
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• pp.1393-1398
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• 2018

We have investigated Bernal-stacked tetralayer graphene as a function of interlayer distance and perpendicular electric field by using density functional theory calculations. The low-energy band structure was found to be very sensitive to the interlayer distance, undergoing a metal-insulator transition. It can be attributed to the nearest-layer coupling that is more sensitive to the interlayer distance than are the next-nearest-layer couplings. Under a perpendicular electric field above a critical field, six electric-field-induced Dirac cones with mass gaps predicted in tight-binding models were confirmed, however, our density functional theory calculations demonstrate a phase transition to a quantum valley Hall insulator, contrasting to the tight-binding model prediction of an ordinary insulator.

• Nuclear Engineering and Technology
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• 제34권3호
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• pp.202-210
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• 2002

The details of the electronic structure of the perfect crystal provides a critically important foundation for understanding the various defect states in uranium dioxide. In order to understand the local defect and impurity mechanism, the calculation of electronic structure of UO$_2$ in the one-electron approximation was carried out, using a semi-empirical tight-binding formalism(LCAO) with and without f-orbitals. The energy band, local and total density of states for both spin states are calculated from the spectral representation of Green’s function. The bonding mechanism in Perfect lattice of UO$_2$ is discussed based upon the calculations of band structure, local and total density of states.

• Bulletin of the Korean Chemical Society
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• 제28권2호
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• pp.241-245
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• 2007

The electronic structures of the new organic conducting salts, the β'- and β''-phases of (BEDT-TTF)2[(IBr2)0.2(BrICl)0.1(ICl2)0.7], were examined by calculating their electronic band structures, Fermi surfaces and HOMO-HOMO interaction energies using the extended Huckel tight binding method. On the basis of these calculations, we probed why the β'-phase is semiconducting while the β ''-phase is metallic.

• Bulletin of the Korean Chemical Society
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• 제19권6호
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• pp.628-634
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• 1998

The properties of the n-type impurities nitrogen and phosphorus in diamond have been investigated by means of electronic band structure calculations within the framework of the semiempirical extended Huckel tight-binding method. For diamond with the nitrogen and phosphorus substitutional impurities, calculated density of states shows the impurity level deep in the band gap. This property can be derived from the substantial <111> relaxation of the impurity and nearest-neighbor carbon atoms, which is associated with the population of an antibonding orbital between them. The passivated donor property of the P-vacancy complex which lies deep in the gap is also discussed.

• 대한화학회지
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• 제57권6호
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• pp.677-683
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• 2013

A theoretical study of the electronic structures of $TiC_{1-x}$ and $Ti_{1-x}W_xC$ (x = 0, 0.25) is presented. The density of states and crystal orbital overlap population calculations were used to interpret variations of elastic properties induced by carbon vacancies and alloying substitutions. Our results show why the introduction of vacancies into TiC reduces bulk moduli, while W substitution at a Ti site increases the elastic modulus. The effect of the point defects on the bonding in TiC is investigated by means of extended Huckel tight-binding band calculations.

• Bulletin of the Korean Chemical Society
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• 제12권5호
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• pp.515-517
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• 1991

The electronic behavior of a organic metal $(BEDT-TTE)_2$${Cu_5}{I_6}$ observed to be stable at low temperatures was examined by performing tight-binding band electronic structure calculations. The suppression of a metal-insulator tansition is likely to originate from its quasi-two-dimensional Fermi surface with no nesting, in agreement with experiment.

• Bulletin of the Korean Chemical Society
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• 제29권2호
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• pp.438-444
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• 2008

A self-assembled monolayer of 2,2'-bipyridine (22BPY) molecules on Au(111) underwent a structural phase transition when the polarity of a bias voltage was switched in scanning tunneling microscopy (STM) experiments. The nature of two bright spots representing each 22BPY molecule on Au(111) in the high-resolution STM images was identified by calculating the partial density plots for a monolayer of 22BPY molecules adsorbed on Au(111) using tight-binding electronic structure calculations. The stacking pattern of the chains of 22BPY molecules on Au(111) was explained by examining the intermolecular interactions between the 22BPY molecules based on first principles electronic structure calculations for a 22BPY dimer, (22BPY)2. The structural instability of the 22BPY molecule arrangement caused by a change in the bias voltage switch was investigated by estimating the adsorbate-surface interaction energy using a point-charge approximation for Au(111).

• Bulletin of the Korean Chemical Society
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• 제31권9호
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• pp.2565-2570
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• 2010

The orthorhombic $MgB_2C_2$ structure contains well-separated parallel graphite-like $B_2C_2^{2-}$ layers which extend infinitely in two dimensions. Three possible ways to distribute B and C atoms in the hexagonal sublattice sites are adopted. Band structures for the hypothetical distribution patterns are examined to assess the electronic stability of these phases and to account for the observed arrangement by means of extended Huckel tight-binding calculations. The preferred choice is the layer with B and C alternating strictly so that B is nearest neighbor to C and vice versa. A rationale for this is given. Due to the alternation of B and C within the honeycomb layers, $MgB_2C_2$ is a band insulator, which through partial substitution of Mg with Li, is predicted to turn metallic with holes in the $\sigma$ bands at the Fermi level.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.609-614
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• 2013

Extended H$\ddot{u}$ckel tight-binding band structure calculations are used to address the chemical bonding and elastic properties of $Zr_2AC$ (A=Al, Si, P, and S). Elastic properties are interpreted by analyzing the density of states and the crystal orbital overlap population for the respective phases. Our results show that the bulk modulus of these ternary compounds is determined by the strength of Zr-A bonds.

• Advances in nano research
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• 제12권2호
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• pp.213-221
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• 2022

Silicon carbide (SiC) is a binary carbon-silicon compound. In its two-dimensional form, monolayer SiC is composed of a monolayer carbon and silicon atoms constructed as a honeycomb lattice. SiC has recently been receiving increasing attention from researchers owing to its intriguing electronic properties. In this present work, SiC nanoribbons (SiCNRs) are modelled and simulated to obtain accurate electronic properties, which can further guide fabrication processes, through bandgap engineering. The primary objective of this work is to obtain the electronic properties of monolayer SiCNRs by applying numerical computation methods using nearest-neighbour tight-binding models. Hamiltonian operator discretization and approximation of plane wave are assumed for the models and simulation by applying the basis function. The computed electronic properties include the band structures and density of states of monolayer SiCNRs of varying width. Furthermore, the properties are compared with those of graphene nanoribbons. The bandgap of ASiCNR as a function of width are also benchmarked with published DFT-GW and DFT-GGA data. Our nearest neighbour tight-binding (NNTB) model predicted data closer to the calculations based on the standard DFT-GGA and underestimated the bandgap values projected from DFT-GW, which takes in account the exchange-correlation energy of many-body effects.