[PDF] Top 20 The electronic and magnetic properties of functionalized silicene: a first principles study

... and electronic properties of silicene clusters and Si-substituted benzenes, suggesting that silicene clusters may be a promising material for FET and hydrogen stor- ...Since silicene ... See full document

... Electronic behavior of BkN has been shown in terms of energy bands and total, partial density of states. The calculated band structures along the high symmetry directions R→Λ→Γ→Δ→X→Z→M→Σ→Γ in the Brillouin zone ... See full document

... We study the structural, electronic and magnetic properties of Co-based LiMgPdSn-types of quaternary Heusler compounds (CoFeCrAl, CoFeTiAs, CoFeCrGa, and CoMnVAS) using Density Functional ... See full document

... extraordinary electronic properties, sil- icene nanoribbons (SiNRs)[20–22] also attracts lots of ...The electronic properties of silicene nanorib- bons are dependent on the structural ... See full document

... state electronic structures and optical properties of FeCo alloy have been reported using plane wave ultrasoft pseudopotential based on spin polarized density functional theory through first ... See full document

... and electronic properties of lithium transition metal oxides are very complex, but are crucial to the complete understanding of the physical nature of cathode ...present study utilizes computational ... See full document

... the electronic and mechanical properties of 2D nanos- tructures using DFT based First Principles ...in silicene, germanene and ...The electronic band structure calculations ... See full document

... optical properties of NiMnSb thin film, the band gap is ...was first studied experimentally by van Engen et ...The electronic band structures of PtMnSb were calculated using the self- consistent ... See full document

... in electronic devices, thermolumi- nescence dosimeter, humidity sensor, coatings, and cata- lyst because of their interesting electronic, chemical, mechanical, and tribological properties ... See full document

... to study electronic, magnetic and band structure properties ...to study these important behaviors of different elements adsorbed MoS 2 monolayer, and have found to yield many ... See full document

... compensated by the ignored van der Waals interactions [36]-[38]. A kinetic energy cu- toff is set for the plane-wave expansion at 500 eV, the k-point meshes are generated by Gama-center Monkhorst-Pack scheme for ... See full document

... in magnetic materials to store the information is ...introducing magnetic ions Mn into GaAs matrix [1], which invokes great interests in the diluted magnetic semiconductors (DMSs) because of the ... See full document

... this study, and for the exchange-correlation potential, the generalized gradi- ent approximation and the Perdew, Burke, and Ernzerhof (GGA-PBE) approach was used ... See full document

... Elastic properties of solids are important for under- standing interatomic potentials and relate to various fundamental solid state phenomena as well as specific heat, thermal expansion, the Debye temperature and ... See full document

... of first-principles theoretical study of structural, elastic, electronic and thermodynamic properties of KTaO3 compound, have been performed using the full-potential linear augmented ... See full document

... crystallite size and the presence of boundaries, the combination of which leads to the defect induced D peak as well. While both the N-treated FLGs were prepared using plasma modification, the difference in the working ... See full document

... Ni-base single-crystal superalloys, which have remarkable properties at elevated temperature, have been widely used in aircraft engines and land-based gas turbines for a range of applications. Nowadays, the most ... See full document

... doping), it has recently become possible using the most rapidly flourishing (epitaxial) techniques to crystallize them in a stable form with cubic symmetry. Yang et al. [26] successfully applied this approach to grow ... See full document

... The elastic anisotropy of a crystal is important to further investigate the physical and chemical characteristics. For superhard materials, it should preferably be isotropic, otherwise it will deform at a given ... See full document

... Structural phase transition, crystallinity break, interlayer gliding, etc. were not considered in the process of the FPMD, with the exception of the wurtzite ! hexagonal transforma- tion. The crystal symmetry of each ... See full document