Size effects in NiTi from density functional theory calculations

Guda Vishnu, Karthik; Strachan, Alejandro

doi:10.1103/PhysRevB.85.014114

Title: Size effects in NiTi from density functional theory calculations

Full Record
Other Related Research

Authors:: Guda Vishnu, Karthik; Strachan, Alejandro

Publication Date:: Fri Jan 27 00:00:00 EST 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099052

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 85; Journal Issue: 1; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Guda Vishnu, Karthik, and Strachan, Alejandro. Size effects in NiTi from density functional theory calculations.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.014114.

Copy to clipboard


                    Guda Vishnu, Karthik, & Strachan, Alejandro. Size effects in NiTi from density functional theory calculations.  United States.  https://doi.org/10.1103/PhysRevB.85.014114

Copy to clipboard


                    Guda Vishnu, Karthik, and Strachan, Alejandro. Fri .  
"Size effects in NiTi from density functional theory calculations".  United States.  https://doi.org/10.1103/PhysRevB.85.014114.

Copy to clipboard


                    
@article{osti_1099052,

  title        = {Size effects in NiTi from density functional theory calculations},

  author       = {Guda Vishnu, Karthik and Strachan, Alejandro},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.014114},

  journal      = {Physical Review B},

  number       = 1,

  volume       = 85,

  place        = {United States},

  year         = {Fri Jan 27 00:00:00 EST 2012},

  month        = {Fri Jan 27 00:00:00 EST 2012}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.85.014114

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 18 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

Journal Article Gillet, Natacha ; Berstis, Laura ; Wu, Xiaojing ; ... - Journal of Chemical Theory and Computation

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore »« less
Cited by 44
https://doi.org/10.1021/acs.jctc.6b00564

Full Text Available
Size-dependent structures of Na{sub n}I{sub n-1}{sup +} cluster ions with a methanol adsorbate: A combined study by photodissociation spectroscopy and density-functional theory calculation

Journal Article Misaizu, Fuminori ; Tsuruta, Mamoru ; Tsunoyama, Hironori ; ... - Journal of Chemical Physics

Methanol adsorption sites on Na{sub n}I{sub n-1}{sup +} ions were investigated. Photoexcitation to charge-transfer states of Na{sub n}I{sub n-1}{sup +} (methanol) predominantly produces two fragment ions: Na{sub n-1}I{sub n-2}{sup +} (methanol) (neutral NaI loss) and Na{sub n-1}I{sub n-2}{sup +} (neutral NaI and methanol loss), without forming Na{sub n}I{sub n-1}{sup +} (methanol loss). The relative intensities of these fragments are correlated with the geometries and binding energies.
https://doi.org/10.1063/1.2102909
Effect of $$A$$-site size difference on polar behavior in MBiScNbO6, (M=Na, K and Rb): Density functional calculations

Journal Article Takagi, Shigeyuki M ; Subedi, Alaska P ; Cooper, Valentino R ; ... - Physical Review B

We investigate the effect ofmore »« less
https://doi.org/10.1103/PhysRevB.82.134108
First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory

Journal Article Anas, M. M. ; Othman, A. P. ; Gopir, G. - AIP Conference Proceedings

Density functional theory (DFT), as a first-principle approach has successfully been implemented to study nanoscale material. Here, DFT by numerical basis-set was used to study the quantum confinement effect as well as electronic properties of silicon quantum dots (Si-QDs) in ground state condition. Selection of quantum dot models were studied intensively before choosing the right structure for simulation. Next, the computational result were used to examine and deduce the electronic properties and its density of state (DOS) for 14 spherical Si-QDs ranging in size up to ∼ 2 nm in diameter. The energy gap was also deduced from the HOMO-LUMOmore »« less
https://doi.org/10.1063/1.4895180
Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets

Journal Article Li, Junchao ; Weller, Daniel P. ; Morelli, Donald T. ; ... - Computational Materials Science
https://doi.org/10.1016/j.commatsci.2017.12.047

Similar Records