Log in

Relevant bibliographies by topics / Atomistix ToolKit

Contents

Journal articles

Academic literature on the topic 'Atomistix ToolKit'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Atomistix ToolKit.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "Atomistix ToolKit"

1

Myasnikova, L. N., A. S. Istlyaup, D. M. Sergeyev, N. N. Zhanturina, K. Sh Shunkeyev, and A. I. Popov. "Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions." Latvian Journal of Physics and Technical Sciences 56, no. 4 (2019): 49–56. http://dx.doi.org/10.2478/lpts-2019-0024.

Full text

Abstract:

Abstract The paper presents the results of first-principles computer simulations of the band structure, the density of states, and the total energy of NaCl (NaCl, Na2Cl2, Na3Cl3, Na4Cl4, Na6Cl6) linear chains of atoms. Modelling of the specified characteristics is realised in the computer code Atomistix ToolKit combined with Virtual NanoLab. The total energy depends on the number of ions in the nanoobject under study, but practically does not depend on the geometric arrangement of ions.

APA, Harvard, Vancouver, ISO, and other styles

2

WANG, X. F., L. N. ZHAO, Z. H. YAO, et al. "ATOMISTIC SIMULATION OF GATE EFFECT ON NANOSCALE INTRINSIC Si FIELD-EFFECT TRANSISTORS." International Journal of Nanoscience 08, no. 01n02 (2009): 113–17. http://dx.doi.org/10.1142/s0219581x09005827.

Full text

Abstract:

We study the electrostatic and quantum transport properties of nanoscale double-gated Si -based field effect transistors within the framework of density functional theory combined with nonequilibrium Green's function approach. In our model device system, a Si slab is sandwiched between two insulator slabs and connected to two semi-infinite Si electrodes at its left and right ends. The effect of the double gates is taken into account by applying proper electrostatic boundary conditions and solving the Poisson equation self-consistently in the system. In the representation of localized SIESTA li

APA, Harvard, Vancouver, ISO, and other styles

3

Srivastava, Anurag, Mohammad Irfan Khan, Neha Tyagi, and Purnima Swaroop Khare. "Doping Induced Structural Stability and Electronic Properties of GaN Nanotubes." Scientific World Journal 2014 (2014): 1–8. http://dx.doi.org/10.1155/2014/984591.

Full text

Abstract:

The present paper discusses the effect of manganese doping on the structural stability and electronic band gap of chiral (2, 1), armchair (3, 3), and zigzag ((6, 0) and (10, 0)) single walled GaN nanotube by using density functional theory based Atomistix Toolkit (ATK) Virtual NanoLab (VNL). The structural stability has been analyzed in terms of minimum ground state total energy, binding, and formation energy. As an effect of Mn doping (1–4 atoms), all the GaN nanotubes taken into consideration show semiconducting to metallic transition first and after certain level of Mn doping changes its tr

APA, Harvard, Vancouver, ISO, and other styles

4

SRIVASTAVA, ANURAG, BODDEPALLI SANTHIBHUSHAN, and PANKAJ DOBWAL. "CHARGE STABILITY AND CONDUCTANCE ANALYSIS OF ANTHRACENE-BASED SINGLE ELECTRON TRANSISTOR." International Journal of Nanoscience 12, no. 06 (2013): 1350045. http://dx.doi.org/10.1142/s0219581x13500452.

Full text

Abstract:

The present paper discusses the investigation of electronic properties of anthracene-based single electron transistor (SET) operating in coulomb blockade region using Density Functional Theory (DFT) based Atomistix toolkit-Virtual nanolab. The charging energies of anthracene molecule in isolated as well as electrostatic SET environments have been calculated for analyzing the stability of the molecule for different charge states. Study also includes the analysis of SET conductance dependence on source/drain and gate potentials in reference to the charge stability diagram. Our computed charging

APA, Harvard, Vancouver, ISO, and other styles

5

Mao, Hong-Ying, Bao-Xing Li, Wang-Feng Ding, et al. "Theoretical Study on the Aggregation of Copper Clusters on a Liquid Surface." Materials 12, no. 23 (2019): 3877. http://dx.doi.org/10.3390/ma12233877.

Full text

Abstract:

The ground state structures of copper clusters with different sizes along with their aggregation have been systematic investigated using Amsterdam Density Functional (ADF) and Atomistix ToolKit (ATK) programs. On the basis of geometry optimization, some Cu clusters with more stable structures which were not reported previously have been revealed. In most cases, these Cu clusters prefer to adopt icosahedral structures which originate from the 13-atom icosahedron. It has also been demonstrated that the interaction between two Cu clusters is anisotropic, which is attributed to their charge distri

APA, Harvard, Vancouver, ISO, and other styles

6

Mehrabova, M. А., N. T. Panahov, and N. H. Hasanov. "Ab initio calculations of electronic band structure of CdMnS semimagnetic semiconductors." Doklady BGUIR 19, no. 8 (2022): 45–49. http://dx.doi.org/10.35596/1729-7648-2021-19-8-45-49.

Full text

Abstract:

This work is devoted to theoretical investigations of Cd1-xMnxS semimagnetic semiconductors (SMSC). The purpose of this work was to calculate the electronic band structure of ideal and defective Cd1- xMnxS SMSC in both antiferromagnetic (AFM) and ferromagnetic (FM) phases. Ab initio, calculations are performed in the Atomistix Toolkit (ATK) program within the Density Functional Theory (DFT) and Local Spin Density Approximation (LSDA) on Double Zeta Double Polarized (DZDP) basis. We have used Hubbard U potential UMn = 3.59 eV for 3d states for Mn atoms. Supercells of 8 and 64 atoms were constru

APA, Harvard, Vancouver, ISO, and other styles

7

Rashid, Muhammad Haroon, Ants Koel, and Toomas Rang. "Simulations of Heterostructures Based on 3C-4H and 6H-4H Silicon Carbide Polytypes." Materials Science Forum 924 (June 2018): 302–5. http://dx.doi.org/10.4028/www.scientific.net/msf.924.302.

Full text

Abstract:

In the last decade, silicon carbide (SiC) has gained a remarkable position among wide bandgap semiconductors due to its high temperature, high frequency, and high power electronics applications. SiC heterostructures, based on the most prominent polytypes like 3C-SiC, 4H-SiC and 6H-SiC, exhibit distinctive electrical and physical properties that make them promising candidates for high performance optoelectronic applications. The results of simulations of nn-junction 3C-4H/SiC and 6H-4H/SiC heterostructures, at the nanoscale and microscale, are presented in this paper. Nanoscale devices are simu

APA, Harvard, Vancouver, ISO, and other styles

8

Refaat, Marjan, and Mohammad Reza Moslemi. "A simulation study of silver nanowire for water and ethane vapor sensing." Microelectronics International 33, no. 2 (2016): 73–78. http://dx.doi.org/10.1108/mi-03-2015-0024.

Full text

Abstract:

Purpose Nanowires, nanostructures with the diameter of the order of a nanometer, have recently attracted as gas sensors because of their interesting properties such as high sensitivity, fast response and high selectivity and stability. Among the different types of gas sensors, metallic nanowires used in high frequency applications because of their long mean free path that make the conduction ballistic. Design/methodology/approach This paper presents the results of simulations to find the effects of adsorbing some molecules by silver Ag nanowires. The mechanisms of the simulated gas sensor are

APA, Harvard, Vancouver, ISO, and other styles

9

Istlyaup, Assel, Lyudmila Myasnikova, Daulet Sergeyev, Marina Konuhova, and Anatoli I. Popov. "Computer simulation of the density of states and band structure of NaF nanotubes." Low Temperature Physics 50, no. 7 (2024): 569–73. http://dx.doi.org/10.1063/10.0026283.

Full text

Abstract:

Modern solid-state physics increasingly focuses on the study of nanomaterials and the development of nanotechnologies. Various theoretical methods and research technologies are actively used to elucidate the significance of experimental results related to the study of solid-state defects. Progress in this field is likely associated with advancements in computer technologies and the development of modern quantum-chemical packages. The obtained spectra reveal a certain number of energy levels in the energy range from –30 to 20 eV. We determine the band structure, density of states, and total ene

APA, Harvard, Vancouver, ISO, and other styles

10

Haroon Rashid, Muhammad, Ants Koel, and Toomas Rang. "First Principles Simulations of Phenol and Methanol Detector Based on Pristine Graphene Nanosheet and Armchair Graphene Nanoribbons." Sensors 19, no. 12 (2019): 2731. http://dx.doi.org/10.3390/s19122731.

Full text

Abstract:

Over the last decade graphene based electronic devices have attracted the interest of researchers due to their exceptional chemical, electrical and optical properties. Graphene is very sensitive to any physical changes in its surrounding environment and, inherently, has very low electronic noise. This property of graphene makes it a suitable candidate for sensor applications. The purpose of the work presented in this article is to demonstrate the ability of graphene derivatives to detect toxic organic compounds like phenol and methanol. A novel method for the detection of organic compounds (ph

APA, Harvard, Vancouver, ISO, and other styles

More sources

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!