Journal ArticleDOI
Point Defects in a Two-Dimensional ZnSnN2 Nanosheet: A First-Principles Study on the Electronic and Magnetic Properties
Asadollah Bafekry,Asadollah Bafekry,M. Faraji,Mohamed M. Fadlallah,Bohayra Mortazavi,Ali Abdolahzadeh Ziabari,A. Bagheri Khatibani,Chuong V. Nguyen,Mitra Ghergherehchi,D. Gogova +9 more
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This article is published in Journal of Physical Chemistry C.The article was published on 2021-06-17. It has received 25 citations till now. The article focuses on the topics: Nanosheet.read more
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Surface modification of titanium carbide MXene monolayers (Ti2C and Ti3C2) via chalcogenide and halogenide atoms
M. Faraji,Asadollah Bafekry,M M Fadlallah,F Molaei,Nguyen N. Hieu,Ping Qian,M. Ghergherehchi,Daniela Gogova +7 more
TL;DR: In this paper, the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers were investigated by means of density functional theory calculations.
Journal Article
Native point defects and doping in ZnGeN$_2$
Journal ArticleDOI
Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study
Asadollah Bafekry,M. Faraji,Mohamed M. Fadlallah,D.M. Hoat,A. Bagheri Khatibani,I. Abdolhosseini Sarsari,M. Ghergherehchi +6 more
TL;DR: Zhang et al. as discussed by the authors studied the effect of adsorption of B atoms on BeO (B@BeO) and substitutional B atoms (B-BeO), and found that hexagonal BeO monolayers with adsorbed and dopant B atoms have different mechanical stabilities at different concentrations.
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Mechanical Characteristics and Thermal Stability of Hybrid Epoxy and Acrylic Polymer Coating/Nanoclay of Various Thicknesses
Journal ArticleDOI
Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties.
Asadollah Bafekry,M. Faraji,S. Karbasizadeh,A. Bagheri Khatibani,Ali Abdolahzadeh Ziabari,Daniela Gogova,M. Ghergherehchi +6 more
TL;DR: In this paper, the effect of atom adsorption, substitutional doping and vacancy defects on the electronic and magnetic properties of a hexagonal BeO monolayer have been systematically investigated employing density functional theory-based first-principles calculations.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
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Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.