[PDF] Top 20 First principles study of the struc

... the first is valid when the reorganization energy is much larger than the largest of the hopping integrals, while the second should be considered in the opposite case, ... See full document

... The paper presents the research on geometrical structure and electronic attribute of CdO adopting first principle calculation method based on density functional theory together with GGA, LDA and hybrid density ... See full document

... to study the electronic properties, like density of states (DOS) and electronic band structure of pure graphene and Pt-adsorbed graphene are calculated in 3×3 supercell of graphene and 15×15×1 mesh in ... See full document

... a first step to understanding the rich and poorly understood phase diagram of solid methane we focus on the one of its stable structures, of space group P2 1 2 1 2 1, in the order of GPa of ... See full document

... Abstract: The ground 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

... the first-principles calculations, present study investigates the atomic structure, stability, and electronic properties of the most possible boron sheets grown on metal surface, namely, buckled ... See full document

... Abstract: The Heusler alloy is with a ordered structure, in which the atoms are in specific location, and the alloy usually shows special character. The Co Mn Ni based Heusler alloys are all studied in many literature, ... See full document

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

... honeycomb lattice structure is initially constructed by using experimental value [17]. It is build up by single layers of S-Mo-S atoms as shown in figure 1. It consists of two planes of Sulphur (S) atoms and an ... See full document

... Abstract The electronic structures, formation energies, and band edge positions of anatase TiO2 doped with transition metals have been analyzed by ab initio band calculations based on th[r] ... See full document

... to first equalise and then reverse ...present first-principles calculations to validate a tight-binding parameterisation of the Si/Ge system for this kind of ... See full document

... Before putting the graphene layer on top, we optimize the bare Si(111)-7×7 substrate first and compare its band structure with previous results by Jose Ortega et al 45 . Figure 4.5 shows the band structure ... See full document

... DFT study of atomic chlorine adsorption on the surface of Al(111) using the PAW potential was con- ducted, and the energetics and the thermodynamic and elec- tronic properties for chlorine coverages of 1/4, 1/3, ... See full document

... tailed first-principles study on the structural, magnetic, and electronic properties of 12 different types of transi- tion metal atoms adsorbed on black ... See full document

... by first–principles cal- culation. First-Principles calculation is one if the power- ful tools for carrying out the theoretical studies of the electronic and structure properties of ... See full document

... systematic first principles study of Fe | MgO bilayer systems emphasizing the influence of the iron layer thickness on the geometry, the electronic structure and the magnetic ... See full document

... To deepen the understanding of boron nanotubes and also boron cages it is important to know what the structure of the BS is. Several theoretical efforts [10–15], using first- principles methods, have been ... See full document

... volume). After relaxation, in some cases we observed a vacancy annihilation (self-healing). This could either lead to a full disappearance of gap states or to their dislocation towards the band edges. We have also ... See full document

... this study is to investigate the order of the total energies in different 30H-BN polytype ...this study although the 30H polytype has quite huge number of possible structures (over ... See full document

... In this case it turns out that the centrosymmetric R3̄c and cubic perovskite structures have a polarization not of zero 共modulo the polarization quantum兲 but of half of a polarization qu[r] ... See full document