Orthogonal tight binding model for silicon carbide

Orthogonal tight binding model for silicon carbide

A new orthogonal tight binding (OTB) model for the silicon carbide (Si-C) system is presented. The model is parameterized in the reduced TB form which provides a critical step towards the development of an analytic bond-order potential (BOP) for Si-C. Coarse-grained from density functional theory (D...

Bibliografske podrobnosti
Glavni avtor:	Kamenski, P
Drugi avtorji:	Pettifor, D
Format:	Thesis
Jezik:	English
Izdano:	2011
Teme:	Computer aided molecular and material design Atomic scale structure and properties Materials Sciences Physics Computational chemistry Silicon Solid state chemistry Condensed Matter Physics Ceramics Physical Sciences Materials modelling Advanced materials Chemistry & allied sciences

Podobne knjige/članki

Magnetic order in the S=1/2 two-dimensional molecular antiferromagnet copper pyrazine perchlorate Cu(Pz)2(ClO4)2
od: Lancaster, T, et al.
Izdano: (2007)

Reducing Nonradiative Losses in Perovskite LEDs Through Atomic Layer Deposition of Al2O3 on the Hole-injection Contact
od: Dyrvik, E, et al.
Izdano: (2023)

Crystal structures and the electronic properties of silicon-rich silicon carbide materials by first principle calculations
od: Noura D. Alkhaldi, et al.
Izdano: (2019-11-01)

Local moment phases in quantum impurity problems
od: Tucker, A
Izdano: (2014)

Structural and electronic investigations of In2O3 nanostructures and thin films grown by molecular beam epitaxy
od: Zhang, H
Izdano: (2011)

The quasiparticle band structures of ordered NixPt1-x
od: I.G. Shuttleworth
Izdano: (2018-12-01)

Molecular dynamics studies of anomalous properties in network-forming materials
od: Temaismithi, J
Izdano: (2012)

Investigation of compound formation sequence in Al/Ni/…/Al/Ni multilayer system under conditions of an excessive amount of one component and its prediction using the analogy with gas system behavior
od: Larisa I. Sorokina, et al.
Izdano: (2019-02-01)

Responsive theranostic nanoparticles
od: Huang, WY
Izdano: (2013)

Gas transport mechanisms and the behaviour of impurities in the Acheson furnace for the production of silicon carbide
od: W.R. Matizamhuka
Izdano: (2019-04-01)

SEM analysis of the tunable honeycomb structure of irradiated poly(vinyl chloride) films doped with polyphosphate
od: Mohammad Hayal Alotaibi, et al.
Izdano: (2018-12-01)

Enhanced carbon tolerance of Ir alloyed Ni-Based metal for methane partial oxidation
od: Kiyong Ahn, et al.
Izdano: (2018-06-01)

Two-channel Kondo phases in coupled quantum dots
od: Mitchell, A
Izdano: (2009)

Methods for estimating supersaturation in antisolvent crystallization systems
od: Schall, Jennifer Moffitt, et al.
Izdano: (2020)

Spin-ice physics and phase transitions in cadmium cyanide
od: Coates, CS
Izdano: (2019)

Machine learning interatomic potential: Bridge the gap between small-scale models and realistic device-scale simulations
od: Guanjie Wang, et al.
Izdano: (2024-05-01)

Atomistic modelling of iron with magnetic analytic Bond-Order Potentials
od: Ford, ME
Izdano: (2013)

First-principles calculations of NMR parameters for materials applications
od: Lynch, C
Izdano: (2017)

Theoretical studies of underscreened Kondo physics in quantum dots
od: Wright, C, et al.
Izdano: (2011)

Influence of trace additions of titanium on grain characteristics, conductivity and mechanical properties of copper-silicon-titanium alloys
od: Kingsley C. Nnakwo, et al.
Izdano: (2019-10-01)

A tale of two spins: electron spin centre assemblies with N@C60 for use in QIP
od: Farrington, BJ
Izdano: (2014)

Studies on optical characterisation of carbon nanotube suspensions
od: Nish, A
Izdano: (2008)

A bi-functional device for self-powered electrochromic window and self-rechargeable transparent battery applications
od: Wang, Jinmin, et al.
Izdano: (2016)

Structural analogues of complex magnetic phases
od: Wolpert, EH
Izdano: (2020)

The surface oxidation effect on photocurrent in WSe1.95Te0.05 nanosheets
od: Shiu-Ming Huang, et al.
Izdano: (2024-12-01)

Protocol for depositing transparent conductive Ta-doped SnO2 film by hollow cathode gas flow sputtering technology
od: Fangfang Huo, et al.
Izdano: (2024-12-01)

Manipulating the processing window of directed self-assembly in contact hole shrinking with binary block copolymer/homopolymer blending
od: Zhiyong Wu, et al.
Izdano: (2024-04-01)

Analytical study of KOH wet etch surface passivation for III-nitride micropillars
od: Matthew Seitz, et al.
Izdano: (2024-04-01)

A facile method for separating fine water droplets dispersed in oil through a pre-wetted mesh membrane
od: JiEun Park, et al.
Izdano: (2024-04-01)

Strongly plasticized gelatin-based hydrogel for flexible encapsulation of complex-shaped electronic devices
od: Xinyu Zhang, et al.
Izdano: (2024-05-01)

Dendritic boron and nitrogen doped high-entropy alloy porous carbon fibers for high-efficiency hydrogen evolution reaction
od: Jin-Hua Liu, et al.
Izdano: (2024-05-01)

A high-performance organic thin-film transistor with Parylene/PMMA bilayer insulation based on P3HT
od: Shengbo Sang, et al.
Izdano: (2024-05-01)

Protocol to fabricate ionic hydrogel with ultra-stretchable and fast self-healing ability in cryogenic environments
od: Chan Wang, et al.
Izdano: (2023-03-01)

Protocol for efficient and self-healing near-infrared perovskite light-emitting diodes
od: Yatao Zou, et al.
Izdano: (2022-09-01)

Optimized dispersion quality of aqueous carbon nanotube colloids as a function of sonochemical yield and surfactant/CNT ratio
od: Pasi Keinänen, et al.
Izdano: (2018-09-01)

Structural and electronic properties of metal oxides
od: Regoutz, A
Izdano: (2014)

Peroxide route to the synthesis of ultrafine CeO2-Fe2O3 nanocomposite via successive ionic layer deposition
od: V.I. Popkov, et al.
Izdano: (2019-03-01)

Incoherent neutron scattering studies of select inorganic systems
od: Seel, AG
Izdano: (2012)

Molecular dynamics simulations of the equilibrium dynamics of non-ideal plasmas
od: Mithen, J, et al.
Izdano: (2012)

Superstructure formation and faceting in the Cu(210)-O system studied by scanning tunneling microscopy
od: Wee, A, et al.
Izdano: (1998)