Plane waves with norm conserving pseudopotentials (PW-PP) method in conjunction with density functional theory (DFT) frame work have been used to investigate structural, electronic and optical properties of lead-halide cubic perovskite CsPbX3 (X=Br, Cl and I). The generalized gradient approximation...
DFT (density functional theory) calculations have been carried out to determine the effects of Mn doping to the energy band structures of rutile TiO2, usin... Shao,G. - 《Journal of Physical Chemistry C》 被引量: 150发表: 2008年 The role of surface and subsurface point defects for chemical...
Out of these nanoclusters, one nanocluster is found to be unstable due to its imaginary vibrational frequency. A B3LYP-DFT/6-311G(3df) method is used in the optimization of the geometries of the nanoclusters. We have calculated the zero point energy (ZPE), which is ...
The transition energies and formation energies of N, C, F, Cl and S as substitutional dopants in Ag3PO4 are studied using first-principles calculations based on the hybrid Hartree-Fock density functional, which correctly reproduces the band gap and thus provides the accurate defect states. Our...
aiming to improve the accuracy of TAO-DFT for a wide range of applications, a self-consistent scheme determining the fictitious temperatureθin TAO-DFT has been recently proposed53. Since TAO-DFT is a computationally efficient electronic structure method, a number of strongly correlated electron syst...
Two Classes of Elliptic Discrete Fourier Transforms: Propertiesand Examples This paper analyzes the block structure of the matrix of the N-point discrete Fourier transform (DFT) in the real spaceR 2N. Each block of this matrix corr... Artyom,M.,Grigoryan - 《Journal of Mathematical Imaging &...
Several glycating carbonyl compounds have been studied by resorting to the latest Minnesota family of density functional with the objective of determinating their molecular properties, the chemical reactivity descriptors and the validity of the KID (Koopmans’ in DFT) procedureIntroduction...
Density functional theory(DFT) calculations are performed to investigate the electronic and structural properties of the stoichiometric thorium oxide clusters(ThO_2)_n-/0(n = 1～5). Generalized Koopmans' theorem is applied to predict the vertical detachment energies(VDEs)which are used to simulate ...
1b). Then, the overall energies are shifted to give a value of zero to the midpoint between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). Figure 1b shows the band structure along the k//x direction of HOPG. HOPG was tilted on purpose by θ...
One key point to a favourable outcome is the capability to prepare 2D materials at the wafer level. In this way, it will be possible to create large amounts of 2D devices for fabrication and decrease product cost120. The current use of either high temperatures or toxic solvents18,116 has ...