O(N) algorithms in tight-binding molecular-dynamics simulations of the electronic structure of carbon nanotubes

Download

index.pdf

Date

2003-01-15

Author

Dereli, G
Ozdogan, C

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

81
views

53
downloads

The O(N) and parallelization techniques have been successfully applied in tight-binding molecular-dynamics simulations of single-walled carbon nanotubes (SWNT's) of various chiralities. The accuracy of the O(N) description is found to be enhanced by the use of basis functions of neighboring atoms (buffer). The importance of buffer size in evaluating the simulation time, total energy, and force values together with electronic temperature has been shown. Finally, through the local density of state results, the metallic and semiconducting behavior of (10x10) armchair and (17x0) zigzag SWNT's, respectively, has been demonstrated.

Subject Keywords

Condensed Matter Physics

URI

https://hdl.handle.net/11511/64933

Journal

PHYSICAL REVIEW B

DOI

https://doi.org/10.1103/physrevb.67.035415

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Numerical evidence of spontaneous division of dissipative solitons in a planar gas discharge-semiconductor system Rafatov, İsmail (AIP Publishing, 2019-09-01) This work deals with the formation of patterns of spatially localized solitary objects in a planar semiconductor gas-discharge system with a high Ohmic electrode. These objects, known as dissipative solitons, are generated in this system in the form of self-organized current filaments, which develop from the homogeneous stationary state by the Turing bifurcation. The numerical model reveals, for the first time, evidence of spontaneous division of the current filaments in this system, similar to that observe...
Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain Dereli, G; Ozdogan, C (American Physical Society (APS), 2003-01-15) A (10x10) single-walled carbon nanotube consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed O(N) parallel tight-binding molecular-dynamics algorithms. It is observed that the simulated carbon nanotube is able to carry the strain up to 122% of the relaxed tube length in elongation and up to 93% for compression. Young's modulus, tensile strength, and the Poisson ratio are calculated and the values found are 0.311 TPa, 4.92 GPa, and 0.287, respectively. The stress-stra...
Short-range correlations in a one-dimensional electron gas Tas, M; Tomak, Mehmet (American Physical Society (APS), 2003-06-15) We use the Singwi-Sjolander-Tosi-Land (SSTL) approximation to investigate the short-range correlations in a one-dimensional electron gas. We find out that the SSTL approximation satisfies the compressibility sum rule somewhat better than the more widely used Singwi-Tosi-Land-Sjolander approximation in the case of a one-dimensional electron gas.
The investigation of electronic, mechanical and lattice dynamical properties of PdCoX (X=Si and Ge) half-Heusler metallics in , and structural phases: an ab initio study ERKİŞİ, AYTAÇ; SÜRÜCÜ, GÖKHAN; Ellialtioglu, Recai (Informa UK Limited, 2017-01-01) PdCoX (X=Si and Ge) alloys which are XYZ type half-Heusler alloys and also have face centred cubic MgAgAs-type structure which conforms to space group, have been investigated in different atomic arrangements which are called , and phases, using local spin density approximation in the density functional theory as implemented in VASP (Vienna Ab Initio Simulation Package) software. Both of the alloys are considered in ferromagnetic order. After the investigation of stable structural phase for these alloys, the...
Semi-empirical SCF-MO calculations for the structural and electronic properties of single-wall InP nanotubes Erkoç, Şakir (Elsevier BV, 2004-05-14) The structural and electronic properties of armchair and zigzag models of single-wall InP nanotubes have been investigated qualitatively by performing semi-empirical self-consistent-field molecular orbital calculations at the level of PM3 method within the RHF formulation. It has been found that these structures are stable and they may be used as conducting nanowires in nanodevice and optoelectronic applications.

Citation Formats

G. Dereli and C. Ozdogan, “O(N) algorithms in tight-binding molecular-dynamics simulations of the electronic structure of carbon nanotubes,” PHYSICAL REVIEW B, pp. 0–0, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64933.