The 2-D DFT is presented as two sets of 1-D DFTs. Examples of the 2-D DFT are given. The formal definitions of 2-D DFT and IDFT are presented. The computation of the 2-D DFT by the row-column method is described with examples. Finally, a comprehensive coverage of the properties ...
To generate the training data, we performed approximately 11,000 DFT calculations by sampling over the entire range of the design space (Fig.2a). In this work, we use a sampling range of 20% above and below the equilibrium for the six lattice parameters. While this may exceed realistic ach...
a strain of ~4.0% was determined in the 2D VOPO4-graphene multilayered heterostructures. Density functional theory (DFT) calculations based on VOPO4–VOPO4and VOPO4-graphene bilayers were performed to investigate the lattice strains induced by the interface in the ...
For most polarization configurations the phase-resolved two-dimensional Fourier-transform (2DFT) spectra are dominated by excitonic features, where their strength and dispersive line shapes are due to many-body interactions. Cross-linear excitation suppresses many-body interactions, changing the line ...
9h). Density functional theory (DFT) calculations showed that the high growth rate of WSe2 was caused by the small energy barriers for the diffusion of W and Se species on the Au substrate. Therefore, it can be concluded that surfaces with low active surface energy can facilitate the ...
Density functional theory (DFT) calculations demonstrated that the Mo edge of MoS2 possesses a near zero free energy of H absorption at 50% H coverage [77], which make Mo-edge exposed MoS2 a promising and efficient noble-metal-free catalyst for HER. Since edge sites can be considered as ...
Meanwhile, we have carried out density functional theory (DFT) investigations and concluded it could be a good candidate for surface enhanced Raman scattering and oxygen reduction reaction in fuel cells [13]. However, it still remains an open question whether GY has the potential to be used in...
Self-assembly of the binary molecular system of pentacene and 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) on Ag(111) has been investigated by low-temperature scanning tunneling microscopy, molecular dynamics (MD), and density functional theory (DFT) calculations. Well-ordered two-dimensional...
We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJL... SD Guo,BG Liu - 《Epl》 被引量: 69发表: 2011年 Universal correction for the Becke-Johnson exchange potential The Becke–Johnson exchang...
Density functional theory (DFT) calculations were performed using the Vienna ab initio simulation package with the projector augmented wave method. We adopted the generalized gradient approxi mation of Perdew−Burke−Ernzerhof parametrization for the exchange-correlation functional. The plane-wave energy...