First principles calculations of Al AsxP1-x ternarynanocrystalalloying composition
Other Title(s)
حسابات المبادئ الأساسية لسبيكة ثلاثية المركب AlAsxP1-x النانوية
Joint Authors
Ramzi, Ismat
Ahmad, Bilal Kamal
Husayn, Muhammad Taqi
Source
Issue
Vol. 15, Issue 33 (31 Aug. 2017), pp.54-62, 9 p.
Publisher
University of Baghdad College of Science
Publication Date
2017-08-31
Country of Publication
Iraq
No. of Pages
9
Main Subjects
Abstract EN
III-V zinc-blende AlP, AlAs semiconductors and their alloyAluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method(LUC).
The dimension of crystal is found around (1.56 – 2.24)nm at a function of increasing the sizes(8, 16, 54, 64)with different concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) respectively.
Gaussian 03 code program has been used throughout this study to calculate some of the physical properties such as the electronic properties energy gap, lattice constant, valence and conduction band as well as density of state.
Results show that the lattice constant increases with the increasing in the arsenide concentration in the alloy.
The total energy, cohesive energy, electron affinity and ionization potential as well as ionicity for these concentrations have been reported.
American Psychological Association (APA)
Husayn, Muhammad Taqi& Ramzi, Ismat& Ahmad, Bilal Kamal. 2017. First principles calculations of Al AsxP1-x ternarynanocrystalalloying composition. Iraqi Journal of Physics،Vol. 15, no. 33, pp.54-62.
https://search.emarefa.net/detail/BIM-791837
Modern Language Association (MLA)
Husayn, Muhammad Taqi…[et al.]. First principles calculations of Al AsxP1-x ternarynanocrystalalloying composition. Iraqi Journal of Physics Vol. 15, no. 33 (2017), pp.54-62.
https://search.emarefa.net/detail/BIM-791837
American Medical Association (AMA)
Husayn, Muhammad Taqi& Ramzi, Ismat& Ahmad, Bilal Kamal. First principles calculations of Al AsxP1-x ternarynanocrystalalloying composition. Iraqi Journal of Physics. 2017. Vol. 15, no. 33, pp.54-62.
https://search.emarefa.net/detail/BIM-791837
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 62
Record ID
BIM-791837