Real-space calculation of the electrical resistivity of liquid 3dtransition metals using tight-binding linear muffin-tin orbitals

1993 ◽  
Vol 48 (7) ◽  
pp. 4265-4275 ◽  
Author(s):  
S. K. Bose ◽  
O. Jepsen ◽  
O. K. Andersen
Keyword(s):  
Electrical Resistivity ◽  
Tight Binding ◽  
Real Space

Ohm’s Law Survives to the Atomic Scale

Science ◽  
2012 ◽  
Vol 335 (6064) ◽  
pp. 64-67 ◽  
Author(s):  
B. Weber ◽  
S. Mahapatra ◽  
H. Ryu ◽  
S. Lee ◽  
A. Fuhrer ◽  
...  
Keyword(s):  
Electrical Resistivity ◽  
Quantum Information Processing ◽  
Silicon Crystal ◽  
Tight Binding ◽  
Atomic Scale ◽  
Single Atom ◽  
Active Device ◽  
Average Spacing ◽  
Surfaces And Interfaces ◽  
Atomic Limit

As silicon electronics approaches the atomic scale, interconnects and circuitry become comparable in size to the active device components. Maintaining low electrical resistivity at this scale is challenging because of the presence of confining surfaces and interfaces. We report on the fabrication of wires in silicon—only one atom tall and four atoms wide—with exceptionally low resistivity (~0.3 milliohm-centimeters) and the current-carrying capabilities of copper. By embedding phosphorus atoms within a silicon crystal with an average spacing of less than 1 nanometer, we achieved a diameter-independent resistivity, which demonstrates ohmic scaling to the atomic limit. Atomistic tight-binding calculations confirm the metallicity of these atomic-scale wires, which pave the way for single-atom device architectures for both classical and quantum information processing.

An Ab-Initio Multicenter Tight-Binding Model for Molecular Dynamics Simulations

1988 ◽  
Vol 141 ◽  
Author(s):  
Otto F. Sankey ◽  
David J. Niklewski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Local Density ◽  
Tight Binding ◽  
Real Space ◽  
Hamiltonian Matrix ◽  
Binding Model ◽  
Annealing Study ◽  
Total Energies ◽  
Dynamics Simulations

AbstractA new, approximate method has been developed for computing total energies and forces for a variety of applications including molecular dynamics simulations of covalent materials. The method is tight-binding-like and is based on the local density approximation within the pseudopotential scheme. Slightly excited pseudo-atomic-orbitals are used, and the tight-binding Hamiltonian matrix is obtained in real space. The method is used to find the total energies for five crystalline phases of Si and the Si 2 molecule. Excellent agreement is found with experiment. A molecular dynamics simulated annealing study has been performed on the Si 3 molecule to determine the ground state configuration.

Study of electron-phonon coupling and its effect on electrical resistivity in HF systems

2019 ◽  
Vol 33 (04) ◽  
pp. 1950012
Author(s):  
P. C. Baral
Keyword(s):  
Electrical Resistivity ◽  
Mean Field Theory ◽  
Tight Binding ◽  
Harmonic Approximation ◽  
Mean Field ◽  
Graphical Analysis ◽  
Kondo Lattice ◽  
Model Parameters ◽  
Binding Model ◽  
Model Hamiltonian

In this work, we report on theoretical study of the effect of electron-phonon (EP) interaction in THz frequency and temperature dependence of the electrical resistivity in heavy fermion (HF) systems. For this purpose, a model Hamiltonian is considered which consists of the Heisenberg type exchange interaction between localized moments and a tight binding model called the Kondo lattice model (KLM). The effect of EP coupling on electrical resistivity is presented by considering phonon interaction to bare f-electrons, band electrons and to the hybridization between band and f-electrons as a perturbed term. The phonon Hamiltonian in harmonic approximation is also included. The model Hamiltonian is solved by employing the mean-field theory (MFT) along with the Hubbard model of approximation. The temperature- and frequency-dependent electrical resistivity exhibits change in slopes at T[Formula: see text] as well as at T[Formula: see text]. The theoretical findings from the graphical analysis by varying the model parameters g[Formula: see text], g[Formula: see text] and g[Formula: see text] are compared to some of the experimental results in HF systems.

Three-Body Correlation in the Diluted Generalized Hubbard Model

1997 ◽  
Vol 491 ◽  
Author(s):  
O. Navarro ◽  
M. Avignon
Keyword(s):  
Nearest Neighbor ◽  
Dimensional Space ◽  
Linear Chain ◽  
Tight Binding ◽  
Real Space ◽  
Many Body ◽  
Higher Dimensional ◽  
Generalized Hubbard Model ◽  
Three Body ◽  
Body Correlation

ABSTRACTA real-space method has been used to solve the generalized Hubbard Hamiltonian for a system with few electrons. The method is based on mapping the correlated many-body problem onto an equivalent tight-binding one in a higher dimensional space. For a linear chain, we have obtained an exact solution of the problem of three non-parallel electrons. The three-body correlation are studied by examining the binding energy in the ground state, for different values of the hopping parameters and of the on-site (U) and nearest-neighbor (V) interactions.

Time-Dependent Exciton Correlations in Nanoscale Quantum Dot

1999 ◽  
Vol 579 ◽  
Author(s):  
Lars Jönsson ◽  
Roger Sakhel ◽  
John W. Wilkins
Keyword(s):  
Quantum Dot ◽  
Energy Levels ◽  
Tight Binding ◽  
Laser Pulses ◽  
Real Space ◽  
Time Dependent ◽  
Dynamic State ◽  
Correlation Effects ◽  
Coulomb Correlations ◽  
State Selection

ABSTRACTIn nanoscale quantum dots, subpicosecond laser pulses can induce and probe strong time-dependent Coulomb correlations between confined electrons and holes. Correlation dynamics for one or two electron-hole pairs driven by both interband and intraband lasers can be simulated by numerical solution of the time-dependent Schrddinger equation within a configuration-interaction description. For example, Coulomb correlations of two electrons and two light holes in a 5×25×25 nm3 GaAs quantum dot yield strong oscillations in the luminescence. Pure correlation effects are revealed by a carefully chosen sequence of three circularly polarized subpicosecond laser pulses. For this case, the Coulomb and electron-laser matrix elements were calculated within the effective-mass approximation with infinite potential walls. For a quantum dot with an internal tunneling barrier that splits the energy levels on the 10 meV scale, correlation effects couple the interband and intraband optical response. Work in progress aims at more realistic geometries, finite outer potential walls, and better description of the band structure, using real-space methods, multi-band models, and tight-binding Hamiltonians. With the help of 'dynamic state selection,' simulation times can be reduced by a factor of 5–10. Dynamic state selection allows the computer, by generic selection criteria, to use only those determinants that are momentarily most important. This approach is especially useful in multi-pulse simulations where the coupled determinants belong to different classes at different times.

Bond-Order Potentials for Molybdenum and Niobium: An Assessment of Their Quality

1998 ◽  
Vol 538 ◽  
Author(s):  
M. Mrovec ◽  
V. Vitek ◽  
D. Nguyen-Manh ◽  
D. G. Pettifor ◽  
L. G. Wang ◽  
...  
Keyword(s):  
Bond Order ◽  
Tight Binding ◽  
Direct Calculation ◽  
Real Space ◽  
Central Force ◽  
Full Potential ◽  
Extended Defects ◽  
Many Body ◽  
Deformation Path ◽  
Bond Order Potentials

AbstractThe bond-order potentials (BOP) have been constructed for Mo and Nb. These potentials are based on the real-space parametrized tight-binding method in which diagonalization of the Hamiltonian is avoided by direct calculation of the bond-order. In this scheme the energy consists of three parts: The bond part that comprises contributions of d electrons and introduces into the scheme the covalent character of bonding, the central-force many-body part that reflects the environmental dependence of sp overlap repulsion and a pair-wise contribution. The potentials were tested by calculation of energy differences between the bcc and several alternate structures and by investigating the trigonal deformation path. These calculations have been made in parallel using BOP and the full-potential linearized augmented plane-wave method. The central-force many-body Finnis-Sinclair type potentials have also been included into the study of the deformation path. This evaluation of BOP reveals that the potentials reproduce very closely the ab initio results and are, therefore, very suitable for atomistic studies of extended defects in the transition metals.

Structure, Bonding and Stability of Transition Metal Silicides: A Real-Space Perspective by Tight Binding Potentials

1997 ◽  
Vol 491 ◽  
Author(s):  
Leo Miglio ◽  
Francesca Tavazza ◽  
Antonio Garbelli ◽  
Massimo Celino
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Total Energy ◽  
Molecular Dynamics Simulations ◽  
Predictive Power ◽  
Tight Binding ◽  
Real Space ◽  
Energy Calculations ◽  
Metal Silicides ◽  
Dynamics Simulations

ABSTRACTWe point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary suicides

Lone Pair Interactions in Zintl Phases and Intermetallic Compounds: Influence on Electronic Properties in Stannides and Plumbides

1998 ◽  
Vol 547 ◽  
Author(s):  
Thomas F. Fässler
Keyword(s):  
Intermetallic Compounds ◽  
Chemical Bond ◽  
Tight Binding ◽  
Lone Pair ◽  
Real Space ◽  
Localized States ◽  
Zintl Phases ◽  
Electron Pairs ◽  
Lone Pairs ◽  
Lone Pair Interactions

AbstractThe phases K6Sn23Bi2, K6Sn25, NaSn5, BaSn3, BaSn5, and K5Pb24 depict the structural transition from Zintl phases with localized chemical bonds to typical intermetallic compounds which may even have superconducting properties. The question of the nature of the chemical bond in these compounds is studied with the help of quantum mechanical calculations. Tight binding band structure calculations and real space representations using the Electron Localization Function (ELF) show that free electron pairs play a crucial role for the description of the chemical bond in polar intermetallic compounds. Interactions between lone pairs have a dominant influence on the electronic structures. The coincident appearance of quasi-molecular localized states in form of lone pairs and disperse delocalized bands at the Fermi level EF is discussed with respect to a ‘chemical view’ of the superconductivity observed for BaSn3, BaSn5, and K5Pb24.

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