Journal of Modern Physics

Volume 4, Issue 3 (March 2013)

ISSN Print: 2153-1196   ISSN Online: 2153-120X

Google-based Impact Factor: 0.86  Citations  h5-index & Ranking

A DFT Calculation of Nb and Ta (001) Surface Properties

HTML  XML Download Download as PDF (Size: 376KB)  PP. 432-437  
DOI: 10.4236/jmp.2013.43A060    4,977 Downloads   8,713 Views  Citations

ABSTRACT

First principle calculations are performed using the super cell method with pseudopotentials and plane waves based on the Density Functional Theory (DFT) for the surface structural properties at T = 0 K. Thin slabs of 7 - 13 atomic layers of the clean Nb and Ta (001) surfaces are considered and relaxations, surface energies, and work functions of the fully relaxed slabs are presented. Consistent results are obtained with the Generalized Gradient Approximation (GGA) and the Local Density Approximation (LDA) for the exchange-correlation functional and they compare well with experimental and other theoretical works.

Share and Cite:

A. Ramanathan, "A DFT Calculation of Nb and Ta (001) Surface Properties," Journal of Modern Physics, Vol. 4 No. 3A, 2013, pp. 432-437. doi: 10.4236/jmp.2013.43A060.

Cited by

[1] First-Principles Estimation of Core Level Shifts for Hf, Ta, W, and Re
The Journal of …, 2022
[2] 2D hexagonal boron nitride for solar energy conversions
2022
[3] The Effect of Scandium on the Electronic and Transport Properties of MgO
Magnesium Technology 2022, 2022
[4] First principles investigation of the optoelectronic properties of Molybdenum dinitride for optical sensing applications
Chemistry Proceedings, 2021
[5] New Half Metal Perovskite NbScO3 for Spintronic Sensing Applications
Chemistry Proceedings, 2021
[6] The role of the metal-oxide Interface's terminating layer on the selective cold cracking of a commercial Niobium–Hafnium–Titanium (C-103) alloy
2021
[7] Effective Work Functions of the Elements: Database, Most probable value, Previously recommended value, Polycrystalline thermionic contrast, Change at critical …
Progress in Surface Science, 2021
[8] The Magnetism of a Ni Monolayer on Vanadium: Structure and Exchange Correlation Effects
2019
[9] Enhanced thermoelectric properties of suspended mono and bilayer of MoS2 from first principles
2018
[10] The Electronic and Thermoelectric Properties of Si1-xVx Alloys from First Principles
2017
[11] Substrate matters: Magnetic tuning of the Fe monolayer
Journal of Magnetism and Magnetic Materials, 2017
[12] The Electronic and Thermoelectric Properties of Si1−xVx Alloys from First Principles
2017

Journals Menu
Follow SCIRP
Contact us
+1 323-425-8868
customer@scirp.org
WhatsApp +86 18163351462(WhatsApp)
Click here to send a message to me 1655362766
Paper Publishing WeChat

Copyright © 2024 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.