Home | My Profile | Contact Us
Research Trends Products  |   order gateway  |   author gateway  |   editor gateway  
ID:
Password:
Register | Forgot Password

Author Resources
 Author Gateway
 Article submission guidelines

Editor Resources
 Editor/Referee Gateway

Agents/Distributors
 Regional Subscription Agents/Distributors
 
Trends in Physical Chemistry   Volumes    Volume 24 
Abstract
Density functional theory study of the electronic properties of SrZnPF and BaZnSbF
Hossam A. Awad, Ahmed M. Ramadan, Ahmed A. Hasanein
Pages: 27 - 36
Number of pages: 10
Trends in Physical Chemistry
Volume 24 

Copyright © 2024 Research Trends. All rights reserved

ABSTRACT
 
The electronic and elastic properties of SrZnPF and BaZnSbF compounds were calculated using the full potential augmented plane waves method (FP-APW) implemented in the WIEN2K suite of programs. These compounds have ZrCuSiAs-type structure and materials of this type are of interest for their electronic and optical properties. The band structure, density of states (DOS) and partial density of states (PDOS) for these systems were computed. The SrZnPF material is found to be a direct band gap semiconductor with a band gap of about 1.06 eV while the BaZnSbF compound is predicted to be semi-metallic. The elastic constants were determined from a linear fit of the calculated stress-strain function according to Hooke’s law. From the elastic constants, the bulk modulus (B), shear modulus (G), Young’s modulus (Y), Poisson’s ratio (σ), compressibility (β) and the anisotropy factor (A) for these compounds were  calculated in the framework of the Voigt-Reuss-Hill approximation.
Buy this Article


 
search


E-Commerce
Buy this article
Buy this volume
Subscribe to this title
Shopping Cart

Quick Links
Login
Search Products
Browse in Alphabetical Order : Journals
Series/Books
Browse by Subject Classification : Journals
Series/Books

Miscellaneous
Ordering Information Ordering Information
Downloadable forms Downloadable Forms