Computational Nanomechanics of Quasi-one-dimensional Structures in a Symmetry-Adapted Tight Binding Framework

2010 ◽  
pp. 29-55
Author(s):  
Traian Dumitrica
Keyword(s):  
Tight Binding ◽  
One Dimensional

scholarly journals Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model

AIP Advances ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 015127
Author(s):  
Qiuyuan Chen ◽  
Jiawei Chang ◽  
Lin Ma ◽  
Chenghan Li ◽  
Liangfei Duan ◽  
...  
Keyword(s):  
Tight Binding ◽  
Optoelectronic Properties ◽  
Tight Binding Model ◽  
Binding Model ◽  
One Dimensional

Symmetry Violations in Partially Oxidized One-Dimensional (1D)Transition Metal Polymers. Metal-Ligand-Metal(M-L-M) Bridged Systems

1984 ◽  
Vol 39 (9) ◽  
pp. 807-829
Author(s):  
Michael C. Böhm
Keyword(s):  
Transition Metal ◽  
Density Wave ◽  
Tight Binding ◽  
Mean Field ◽  
Valence Bond ◽  
Hole State ◽  
One Dimensional ◽  
Metal Derivatives ◽  
A Charge ◽  
Metal Ligand

The band structure of the metal-ligand-metal (M-L-M) bridged quasi one-dimensional (1D) cyclopentadienylmanganese polymer, MnCp 1, has been studied in the unoxidized state and in a partly oxidized modification with one electron removed from each second MnCp fragment. The tight-binding approach is based on a semiempirical self-consistent-field (SCF) Hartree-Fock (HF) crystal orbital (CO) model of the INDO-type (intermediate neglect of differential overlap) combined with a statistical averaging procedure which has its origin in the grand canonical ensemble. The latter approximation allows for an efficient investigation of violations of the translation symmetries in the oxidized 1D material. The oxidation process in 1 is both ligand- and metal-centered (Mn 3d-2 states). The mean-field minimum corresponds to a charge density wave (CDW) solution with inequivalent Mn sites within the employed repeat-units. The symmetry adapted solution with electronically identical 3d centers is a maximum in the variational space. The coupling of this electronic instability to geometrical deformations is also analyzed. The ligand amplitudes encountered in the hole-state wave function prevent extremely large charge separations between the 3d centers which are found in ID systems without bridging moieties (e.g. Ni(CN)2-5 chain). The symmetry reduction in oxidized 1 is compared with violations of spatial symmetries in finite transition metal derivatives and simple solids. The stabilization of the valence bond-type (VB) solution is physically rationalized (i.e. left-right correlations between the 3d centers). The computational results derived for 1 are generalized to oxidized transition metal chains with band occupancies that are simple fractions of the number of stacking units and to 1D systems that deviate from this relation. The entropy-influence for temperatures T ≠ 0 is shortly discussed (stabilization of domain or cluster structures).

scholarly journals Selective spin transport through a quantum heterostructure: Transfer matrix method

2016 ◽  
Vol 30 (25) ◽  
pp. 1650184 ◽  
Author(s):  
Moumita Dey ◽  
Santanu K. Maiti
Keyword(s):  
Transfer Matrix ◽  
Transfer Matrix Method ◽  
Matrix Method ◽  
Spin Transport ◽  
Tight Binding ◽  
Transmission Probability ◽  
Applied Bias Voltage ◽  
One Dimensional ◽  
Wide Range ◽  
Nanoscale Level

In the present work, we propose that a one-dimensional quantum heterostructure composed of magnetic and non-magnetic (NM) atomic sites can be utilized as a spin filter for a wide range of applied bias voltage. A simple tight-binding framework is given to describe the conducting junction where the heterostructure is coupled to two semi-infinite one-dimensional NM electrodes. Based on transfer matrix method, all the calculations are performed numerically which describe two-terminal spin-dependent transmission probability along with junction current through the wire. Our detailed analysis may provide fundamental aspects of selective spin transport phenomena in one-dimensional heterostructures at nanoscale level.

Comparison of nearly free electron and tight binding limits in one-dimensional solids

1984 ◽  
Vol 129 (1) ◽  
pp. 151-164 ◽  
Author(s):  
L. Wille ◽  
H. Verschelde ◽  
P. Phariseau
Keyword(s):  
Free Electron ◽  
Tight Binding ◽  
One Dimensional

Non-coherent diffusion of a vacancy in a one-dimensional lattice in the quasiclassical approximation

2021 ◽  
Vol 3 ◽  
pp. 24-29
Author(s):  
Yu.A. Kashlev ◽  
◽  
S.A. Maslyaev ◽  
Keyword(s):  
Phonon Scattering ◽  
Nonequilibrium Statistical Mechanics ◽  
Tight Binding ◽  
Classical Case ◽  
Quasiclassical Approximation ◽  
Finite Width ◽  
Dimensional Lattice ◽  
One Dimensional ◽  
Temperature Jumps ◽  
Two Factors

A vacancy in a one-dimensional lattice is considered as a vacant site in a one-dimensional chain of atoms. The energy model of this system is a double potential well with two levels. Based on the relations of nonequilibrium statistical mechanics, including the Kubo formula for the transport coefficient, the frequency of vacancy jumps is calculated. In this case, two factors of the system perturbation are taken into account: lattice deformation associated with the formation of an empty site, and phonon scattering by mass fluctuations in the chain. An analysis of two high-temperature jumps is given. First, the classical limit of vacancy motion under weak coupling conditions is considered for small values of the gradient of the interaction potential of the defect with the chain. In the classical case, the transition of an atom adjacent to a vacancy occurs through a quasy-stationary excited state. Secondly, a jump under tight binding conditions, when the motion of a neighboring atom occurs through a quasistationary state of finite width, and therefore having a finite lifetime.

Study on Property of One-dimensional Multiple Mirror Photonic Crystal Based on the Tight-binding Theory

2015 ◽  
Vol 44 (11) ◽  
pp. 1123001
Author(s):  
陈颖 CHEN Ying ◽  
石佳 SHI Jia ◽  
王宁 WANG Ning ◽  
陈卫东 CHEN Wei-dong
Keyword(s):  
Photonic Crystal ◽  
Tight Binding ◽  
Binding Theory ◽  
One Dimensional

Collective mode dispersions of organic chain compounds

Open Physics ◽  
2010 ◽  
Vol 8 (3) ◽  
Author(s):  
Željana Lošić ◽  
Paško Županović
Keyword(s):  
Collective Mode ◽  
Random Phase ◽  
Tight Binding ◽  
Three Dimensional ◽  
Plasmon Mode ◽  
Optical Data ◽  
Electron Interaction ◽  
Coulomb Interactions ◽  
One Dimensional ◽  
Donor And Acceptor

AbstractWe investigate the collective mode dispersions for the tight-binding dielectric matrix with two one-dimensional electron bands per donor and acceptor chains, and the three-dimensional long-range Coulomb electron-electron interaction within the random phase approximation. The hybridized collective modes are the result of the strong coupling between the intraband plasmon and the interband dipolar modes due to strong dipole Coulomb interactions. Our calculations show the existence of the low-energy renormalized plasmon mode above the electron-hole quasi-continuum in the long wavelength limit. The obtained modes are brought into correspondence with the optical data of quasi-one-dimensional organic conductor tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ). Namely, the renormalized plasmon and the dipolar mode are assigned to the observed excitations at respective energy scales of roughly 10 meV and 0.75 eV, explaining why lower excitation is eliminated while higher excitation persists below the temperature of the Peierls phase transition.

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