[PDF] Top 20 First principles study of structural and electronic properties of CdO

... the electronic materials with excellent photo-electric property due to its low specific resistance and high transmittance and has wide applications in solar cell [1], liquid crystal display [2] and gas sensor ... See full document

... points Γ and X in the Brillouin zone. All energies are with reference to the top of the valence band at Γ point. The results show that ZnS and ZnO compound is a di- rect-gap semiconductor with the minimum of conduction ... See full document

... Zinc Oxide ZnO is a direct wide band gap (E=3.37 eV) semiconductor with a large excitation binding energy of 60 meV, which makes ZnO a relation versatile material applied in field effect transistors, solar cells, gas ... See full document

... ing superlattices preserving the stoichiometry. In the present work, we will investigate this kind of growth. Surface and interface physics has in recent decades become an ever more important sub-discipline within the ... See full document

... to study and discuss carefully about the structural, elastic, electronic and optical properties of KLiTe crystal using first-principles methods based on DFT within the ... See full document

... To study the structural properties of solids, LDA and GGA approximation works very well but not suitable for band gap calculations as these underestimate the band gap energy ...the electronic ... See full document

... or first principles means an approach of doing calculations which rely on the well established and fundamental laws of science and does not involve any special models, suppositions or fitting ...of ... See full document

... of electronic states and physical ...their structural, electronic and optoelectronic properties are ...physical properties of LiMgN NaMgN and KMgN half-Heusler ... See full document

... The chemical functionalization is generally an efficient way to tune the electronic and magnetic properties in 2D structures, such as graphene, BN, AlN, and CdS sheets [5-8]. Especially, on-plane chemical ... See full document

... the first principles on structural stability, elec- tronic and mechanical properties of 2D nanostructures: graphene, silicene, germanene and ste- ...The electronic band structure and ... See full document

... using first principles based density functional theory (DFT) implemented on Tight Binding Linear Muffin-Tin Orbital within Atomic Sphere Approximation (TBLMTO-ASA) code ...The electronic ... 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

... to study the structural, spin polarized electronic and magnetic properties of Berkelium Nitride ...polarized electronic calculation shows that studied compound is metallic in nature and ... See full document

... Calculations have been performed using the TB-LMTO method 7,8 , within Atomic Sphere Approximation (ASA). The calculations are scalar relativistic in nature and performed within the framework of local density ... See full document

... optical properties for the two types of Si/CNTs, Figure 6 and Figure 7 presents the real part and the imaginary part of dielectric func- tion and absorption for single-wall armchair (6, 6) SiNTs, (6, 6) - (6, 6) ... See full document

... localized electronic states. We plot (α hν) 2 versus photon energy (hν) to find the type of the optical transition for (CdO) films before and after irradiation, which describes the allowed direct transition ... See full document

... In summary, we have systematically investigated the struc- tures and properties of porous silicene and germanene nanosheets, i.e. silicyne and germanyne ones. We find that the C-substitution could significantly ... See full document

... each atom with an integer, ‘‘1’’—‘‘9’’ for Si, ‘‘10’’—‘‘15’’ for Al, and ‘‘16’’—‘‘42’’ for O atoms. The most probable oxygen coordination number for both Si and Al is four, which also agrees with previous studies. 13,14) ... See full document

... Thus, in the ensuing sections of this chapter, the major aspects of both solid state char- acterization from experimentation and theoretical constructs will be defined and explained. The terminology of classification of ... See full document

... shown in Fig. 3 (due to the similarity of the profiles of DOS with GGA and LDA, the displayed optical properties are the results with LDA). It is found that the dielectric functions show a significant anisotropy ... See full document