Journal ArticleDOI
Tunable Magnetism in a Nonmetal-Substituted ZnO Monolayer: A First-Principles Study
TLDR
In this paper, structural, electronic, and magnetic properties of the graphene-like ZnO monolayer doped with nonmetal species using the first-principles calculations were studied.Abstract:
We have studied structural, electronic, and magnetic properties of the graphene-like ZnO monolayer doped with nonmetal species using the first-principles calculations. Particular attention has been...read more
Citations
More filters
Journal ArticleDOI
Graphene-analogous low-dimensional materials
Qing Tang,Zhen Zhou +1 more
TL;DR: In this paper, the authors summarize the recent progress on graphene-analogous low-dimensional materials (2D nanosheets and 1D nanoribbons) from both experimental and computational side, and emphasis is placed on structure, properties, preparation, and potential applications of graphene analogous materials as well as the comparison with graphene.
Journal ArticleDOI
Phosphorene Nanoribbons, Phosphorus Nanotubes, and van der Waals Multilayers
TL;DR: In this paper, a comprehensive first-principles study of the electronic properties of phosphorene nanoribbons, phosphorus nanotubes, multilayer PN sheets, and two-dimensional transition metal dichalcogenide (TMDC) monolayer was performed.
Journal ArticleDOI
Tuning electronic and magnetic properties of early transition-metal dichalcogenides via tensile strain
TL;DR: In this article, the effect of tensile strain on the electronic properties of early transition-metal dichalcogenide (TMDC) monolayers was investigated and it was shown that the tensile force can significantly affect the performance of early TMDCs.
Journal ArticleDOI
Tuning Electronic and Magnetic Properties of Early Transition Metal Dichalcogenides via Tensile Strain
TL;DR: In this paper, the effect of tensile strain on the electronic properties of early transition-metal dichalcogenide (TMDC) monolayers was investigated and it was shown that the tensile force can significantly affect the electronic and magnetic properties of many early TMDCs.
Journal ArticleDOI
Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures
Wei Hu,Zhenyu Li,Jinlong Yang +2 more
TL;DR: Improved optical properties in graphene/g-ZnO nanocomposite systems are also observed, with potential photocatalytic and photovoltaic applications.
References
More filters
Journal ArticleDOI
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Electric Field Effect in Atomically Thin Carbon Films
Kostya S. Novoselov,Andre K. Geim,Sergey V. Morozov,Da Jiang,Y. Zhang,S. V. Dubonos,Irina V. Grigorieva,A. A. Firsov +7 more
TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.