Search results for "Tight binding"
showing 10 items of 33 documents
The Electronic Structure of Hexagonal BaCoO3
1999
Abstract TB–LMTO–ASA band structure calculations within the local spin density approximation have been performed to explain the magnetic and transport properties of BaCoO3. The calculations predict a magnetic and metallic ground state as energetically favored. BaCoO3 shows no long-range magnetic ordering, however, and only poor conductivity. The magnetic energy is low and the compound shows glassy susceptibility behavior at low temperatures. From the band structure we find Mott–Hubbard localization to be unlikely, and instead propose Anderson localization as a possible origin of the observed behavior. Calculations on slightly distorted structures exclude the possibility of a Peierls distort…
LDA+Uand tight-binding electronic structure of InN nanowires
2013
In this paper we employ a combined ab initio and tight-binding approach to obtain the electronic and optical properties of hydrogenated Indium nitride InN nanowires. We first discuss InN band structure for the wurtzite structure calculated at the LDA+U level and use this information to extract the parameters needed for an empirical tight-binging implementation. These parameters are then employed to calculate the electronic and optical properties of InN nanowires in a diameter range that would not be affordable by ab initio techniques. The reliability of the large nanowires results is assessed by explicitly comparing the electronic structure of a small diameter wire studied both at LDA+U and…
Level-spacing distribution in the tight-binding model of fcc clusters.
1993
A lattice-gas Monte Carlo method is used to simulate metallic fcc clusters at finite temperatures. A tight-binding model including s and p electrons has been derived for reproducing the free-electron-like energy band for the bulk metal and this model is used for calculating the electronic structures of the fcc cluster. The resulting level-spacing distribution at the Fermi energy is a Wigner distribution. The width of the distribution in small clusters is smaller than that calculated from the bulk density of states. In the lattice gas clusters the energy gaps related to the electronic magic numbers do not show up at the Fermi level. The energy between the last occupied and the first unoccupi…
Structure and superconductivity in LnNi2B2C: comparison of calculation and experiment
2001
Abstract The experimental relation between the superconducting transition temperature ( T c ) and lattice size for the lanthanide nickel borocarbides is clarified. The electronic density of states (DOS) at the Fermi energy is calculated by the LMTO method for selected non-magnetic lanthanides. The T c and the DOS are both shown to scale in the same way with a structural parameter that characterizes the bond angle in the NiB 4 tetrahedra. The results strongly support arguments that the suppression of superconductivity on going from smaller to larger lanthanides in the quaternary nickel borocarbides is structurally driven. A structure– T c relationship of this type is unusual for intermetalli…
Excitons in few-layer hexagonal boron nitride: Davydov splitting and surface localization
2018
Hexagonal boron nitride (hBN) has been attracting great attention because of its strong excitonic effects. Taking into account few-layer systems, we investigate theoretically the effects of the number of layers on quasiparticle energies, absorption spectra, and excitonic states, placing particular focus on the Davydov splitting of the lowest bound excitons. We describe how the inter-layer interaction as well as the variation in electronic screening as a function of layer number $N$ affects the electronic and optical properties. Using both \textit{ab initio} simulations and a tight-binding model for an effective Hamiltonian describing the excitons, we characterize in detail the symmetry of t…
New binary antimonide Hf5Sb3
1999
Abstract Hf5Sb3 can be prepared by arc-melting of hafnium and previously synthesized HfSb2. It crystallizes like the high-temperature modification of Zr5Sb3 in the Y5Bi3 structure type, space group Pnma, Z=4, a=740.75(9) pm, b=871.8(1) pm, c=1073.6(1) pm, V=693.3(1) 106pm3. An antimonide analogous to the low-temperature form of Zr5Sb3 was not obtained during our investigations. In the structure of Hf5Sb3, the Hf atoms form a three-dimensional network with numerous short Hf–Hf contacts, including the Sb atoms in severely distorted two- and three-capped trigonal prismatic voids. Calculations of the electronic structure, performed with the extended Huckel approximation as well as the TB-LMTO-A…
Correction to “Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt–Ru Alloys”
2018
Force Distribution Analysis of Mechanochemically Reactive Dimethylcyclobutene
2013
Internal molecular forces can guide chemical reactions, yet are not straightforwardly accessible within a quantum mechanical description of the reacting molecules. Here, we present a force-matching force distribution analysis (FM-FDA) to analyze internal forces in molecules. We simulated the ring opening of trans-3,4-dimethylcyclobutene (tDCB) with on-the-fly semiempirical molecular dynamics. The self-consistent density functional tight binding (SCC-DFTB) method accurately described the force-dependent ring-opening kinetics of tDCB, showing quantitative agreement with both experimental and computational data at higher levels. Mechanical force was applied in two different ways, namely, exter…
Two-dimensional electron gas at the LaAlO$_3$/SrTiO$_3$ inteface with a potential barrier
2015
We present a tight binding description of electronic properties of the interface between LaAlO$_3$ (LAO) and SrTiO$_3$ (STO). The description assumes LAO and STO perovskites as sets of atomic layers in the $x$-$y$ plane, which are weakly coupled by an interlayer hopping term along the $z$ axis. The interface is described by an additional potential, $U_0$, which simulates a planar defect. Physically, the interfacial potential can result from either a mechanical stress at the interface or other structural imperfections. We show that depending on the potential strength, charge carriers (electrons or holes) may form an energy band which is localized at the interface and is within the band gaps …
Singlet and triplet excitons in conjugated polymers.
1992
Exciton states in conjugated polymers are theoretically studied in the Su-Schrieffer-Heeger model supplemented by long-range Coulomb interactions. The relationship between exciton energies and basic interaction parameters is clarified, demonstrating the special nature of one-dimensional excitons. The binding energies of the lowest singlet and triplet excitons depend sensitively upon the on-site Coulomb energy. Relevant experiments in polydiacetylene can be explained by the present model using moderate interaction strength.