Aminollah Vaez

Aminollah Vaez
University of Isfahan · Faculty of Physics

Professor

About

19
Publications
1,575
Reads
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132
Citations
Introduction
Aminollah Vaez currently works at the Department of Physics, University of Isfahan. Aminollah does research in Condensed Matter Physics, Molecular Physics and Computational Physics.
Education
April 2004 - April 2009
School of Nano-science, Institute for Research in Fundamental Sciences (IPM)
Field of study

Publications

Publications (19)
Article
Gas sensing is one of the most promising applications for graphene. Using molecular dynamics simulation method, adsorption isotherm of xenon (Xe) gas on defected and perfect graphene is studied in order to investigate sensing properties of graphene for Xe gas. In this method, first generation of Brenner many-body potential is used to simulate the i...
Article
In this paper, topological phase and optical properties of bulks and nanolayers (NLs) of the ScNiX (X = Ga and In) half-Heusler compounds have been studied. The calculations have been done based on the density functional theory in the framework of the Wien2k package. The generalized gradient approximation was used for the exchange-correlation funct...
Article
Topological insulators are novel state of quantum matter that have a bulk band gap like an ordinary insulator, but have protected conducting states by time reversal symmetry on their edge or surface. The spin-orbit coupling can play an important role in these materials, resulting in a band inversion at time reversal invariant momenta (TRIM) points....
Article
Density functional theory is increasingly used to predict and understand the properties of hydrogen storage materials. Many such calculations have been performed for various real and hypothetical palladium hydrides, yet despite excellent agreement on electron band structures, significant disparities persist in relation to phonon band structures and...
Article
Topological materials are considered as a novel quantum state of matter, which can be characterized by symmetry-protected Dirac interfacial states, and exhibit an exotic phenomenon when combined with the other phases. The topological phase in the perovskite structures is important since it can provide various heterostructure interfaces with multifu...
Article
The partial atomic volume of hydrogen, vH, is a fundamentally important thermodynamic parameter of interstitial metal hydrides in which dissociated H occupies interstices in the metal lattice. Such an important property should be able to be reliably calculated by a suitable theory or model in order to explain and understand its origin. In practice,...
Article
The AlNi intermetallic compound is one of the most promising engineering materials for high temperature applications. Unfortunately, this compound has low tensile ductility at high temperature which limit its functional applications. We show that alloying the AlNi compound with the Cr or V will improve its tensile ductility and therefore its indust...
Article
Functionalized graphene sheets have attracted increasing attention due to their novel micro-/nano-electromechanical applications. In this paper, the aggregation of the gold nano-clusters on the defected graphene sheet is studied by using the molecular dynamics simulation method. It is shown that a model defected graphene with randomly distributed v...
Article
In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficie...
Article
The electronic properties and topological phases of ThXY (X = Pb, Au, Pt, Pd and Y = Sb, Bi, Sn) compounds in the presence of spin–orbit coupling, using density functional theory are investigated. The ThPtSn compound is stable in the ferromagnetic phase and the other ThXY compounds are stable in nonmagnetic phases. Band structures of these compound...
Article
Molecular dynamics simulations, based on many-body inter-atomic potentials, have been performed to investigate the propagation of a Mode-I (edge) crack in a two-dimensional (2D) (111) plane of a random alloy of Pd and different percentage of Ir atoms. The Sutton-Chen many-body potential was used to simulate all inter-atomic interactions. We show th...
Article
The optical properties of α-CuSe bulk and its nano-layers (NLs) have been studied by the first principles theoretical study in the framework of density functional theory. These properties are calculated with regard to dielectric function, refractive index, extinction coefficient, reflection coefficient, absorption coefficient, energy-loss function,...
Article
In this paper, the magnetic and optical properties of ErP and ErSb nanolayers have been investigated in the presence of spin-orbit coupling using density functional theory by Wien2k package. The total energy of ErP and ErSb nanolayers as a function of unit cell volume is calculated in ferromagnetic and nonmagnetic phases using generalized gradient...
Article
The electronic, magnetic, and optical properties of TbN and ErN nanolayers in the presence of spin orbit coupling using density functional theory using the WIEN2k package are investigated. The stable phase of TbN and ErN bulk using generalized gradient approximation (GGA) approach is studied. The total and partial electron density of states of ErN...
Article
In this article, a computational analysis has been performed on the structural properties and predominantly on the electronic properties of the a-CuSe (klockmannite) using density functional theory. The studies in this work show that the best structural results, in comparison to the experimental values, belong to the PBEsol-GGA and WC-GGA functiona...
Article
The magnetic properties of Mnx Fe1−x NiSi (x=0,0.25,0.5,0.75,1) alloys are studied using density functional theory and the WIEN2k package. The exchange correlation potential is treated by generalized gradient approximation (GGA). The total energy calculations of these alloys confirm the stability of the ferromagnetic phase as compared to a nonmagne...
Article
In this letter we performed ab initio calculations on the perfect and defected (5, 5) single walled carbon nanotube (SWNT) with Stone Wales (SW) defects. The band structure, density of state (DOS) and wave functions of a long (5, 5) carbon nanotube are calculated. Our results show that, due to the SW defect, the Band structure and DOS of SWNT chang...
Article
The structural, electronic and magnetic properties of UFe2 and PuFe2 have been calculated in the presence and absence of spin–orbit interaction using density-functional theory by the WIEN2K package. The total energy calculations indicate that at zero pressure the ferromagnetic phase is the most stable phase. Both the energy band calculation and the...
Article
Molecular dynamics (MD) simulation is used to compute the adsorption isotherms of xenon (Xe) gas on defected open ended single-walled nanotubes (o-SWNT). We perform a simulation based on a many-body interatomic Brenner potential with a two-body interatomic Lennard-Jones (LJ) potential. Adsorption isotherms of Xe on (10,10) o-SWNT for several temper...

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Projects

Projects (3)
Project
Search for topological phases
Archived project
The structural, electronic and thermodynamic properties of Al1-xZxNi (Z=Cr, V and x=0.125, 0.25) alloys have been studied by the first rinciples theoretical study in the framework of density functional theory (DFT). The WIEN2k package within the generalized gradient pproximation was used. The calculated formation energy and ohesive energy of alloys show that, all alloys have stable structures. The lectronic density of states and total magnetic moment of these alloys show that only Al0.75Z0.25Ni (Z=Cr, V) alloys are magnetic materials. The calculated valence charge density distribution shows that, hemical bonds between the Z and Ni atoms in the alloys have the nature of covalent, which can improve brittleness of the alloys. hermodynamic properties of the alloys under different pressure (0 to 30 GPa) and temperature (0 to 1600 K) have been investigated utilizing the quasi-harmonic Debye model by using the WIEN2k and the Gibss2 codes, respectively. The thermodynamic properties of alloys including, Grüneisen parameter, thermal expansion coefficient, bulk modulus, Debye temperature and constant volume heat capacity are calculated and discussed.