[PDF] Top 20 First Principles Study of the Structural and Electronic Properties of the ZnO/Cu2O Heterojunction

... oxygen, respectively. Exchange-correlation energy and potential have been taken into account at the local density approximation (LDA) level by mean of the Perdew-Wang [55] parameterization of the quantum Ceperley and ... See full document

... the first, second, and third bilayers are ...surface ZnO ̅ tend to relax inward, because surface relaxation is mainly affected by Coulomb force and hybrid quantum ...of ZnO ̅ is most stable. For the ... See full document

... origin of this effect should be mainly due to the signifi- cant mismatch between the lattice constants of ZnS and ZnO compounds. Particular attention has been paid to the gap bowing, which exhibits linear ... 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

... compound. For the lithium mixed transition metal oxides, therefore, the structural distortion resulting from the JT distortion of transition metal atoms are suppressed to some extent. From the application point of ... See full document

... imaginary part using the Kramers-Kronig relation. The optical functions of KLiTe as a function of photon energies up to 20 eV for polarization vectors [100] are displayed in Fig-4. We have used a 0.5 eV Gaussian smearing ... 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 ... See full document

... recent study based on ab initio and classical molecular dynamics (MD) simulations has found that the statistical average structural features of the small glass samples of silica capture the characteristics ... See full document

... to study its microstructure, density of states, charge density and other properties using the first-principles ...between electronic structures and electrochemical properties in ... See full document

... the structural stability and the electronic and mechanical properties of 2D nanos- tructures using DFT based First Principles ...The structural analysis reveals that the sp 2 ... See full document

... this study, we performed our calculations using the full-potential linear-augmented plane wave (FP- LAPW) method [4] as implemented in the WIEN2k code [5] based on ...the structural, electronic and ... See full document

... The FeCo structure is based on body-centered cubic lattice that is described in the space group Im-3m (229). The geometry optimization is performed with zero applied pressure to investigate the structural ... See full document

... physical properties of other actinide ...ultrasonic properties in the temperature range of 100–500 K of Berkelium Mono-pnictides were performed by Singh ...systematic study of structural, ... See full document

... and electronic properties of rocksalt CdO are studied by using density functional theory (DFT), in which the exchange correlation functions are described with generalized gradient approximation (GGA), local ... See full document

... potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange correlation potential, within the density functional theory. This work is along the latest ... See full document

... When information technology was first introduced to organizations in the 1960s, it was usually centralized. Cost was the determining factor. The need to improve responsiveness and flexibility, coupled with ... 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

... their structural and electronic properties [1,2]. The structural properties and the electronic properties using LDA and GGA are proposed, which offered a better results ... See full document

... Photocatalytic and photoelectrocatalytic devices have aroused great interest in recent years due to the fact of using, in their configuration, solar energy for the hydrogen gas production, degradation of organic ... See full document

... this study, we studied the adsorption behavior of folic acid on the (5,0) zigzag and (5,5) armchair single-walled carbon nanotube (SWCNT) by Density Functional Theory ...the structural changes at the ... See full document