In addition, the JT distortion also reflects in the band decomposed charge density and the difference charge density.doi:10.1142/S0217984915501365Zhong, ShuyingLei, XuelingZhou, LangWorld Scientific Publishing CompanyModern Physics Letters B
partial charge distribution就是Band decomposed charge density，http://blog.sina.com.cn/s/blog_...
When the O atom is bonded with only one Ti atom, the Ti–O bond is completely ionic. We also verified the interaction between Ti and O by analyzing the band decomposed charge densities. 展开 关键词: Electronic structure Bonding nature First principles calculations Perovskite ...
Vasp.4.4 can calculate the partial (band decomposed) charge density according to parameters specified in the file INCAR. Mind that the partial charge density can be calculatedonlyif a preconverged WAVECAR file exists, vasp enters the evaluation routine very quickly and stops immediately after evaluati...
Monitoring and preventing coal-rock dynamic disasters are vital for safe mining. To investigate the time–frequency features of induced charge signals with coal damage and failure of roadways, the generation mechanism of free charge in loaded coal is ana
One-electron wave functions of half-filled-band closed-shell systems have been decomposed into their orthogonal single-determinant valence-bond (VB) components (antisymmetrized products of orthogonal atomic orbitals). Despite the orderin... MB Lepetit,B Oujia,JP Malrieu,... - 《Physical Review ...
deposited sample under visible light irradiation a photocatalytic activity enhancement was observed, which can be explained by the fact, that the electrons formed by surface plasmon resonance excitation can be efficiently injected into the conduction band of TiO2 leading to enhanced charge separation [58...
wave functions, the electronic lattice can be decomposed into sub-lattices of differently oriented sets of interpenetrating weakly coupled chains, it is found that PLD/CDW transitions result from a succession of Peierls instabilities driven by the underlying 1D band electronic structure [96], [97]....
The additivity of the corner charges under band additions then engenders the validity of the partial real-space invariants. The absence of spin–orbit coupling considered so far provides us with a natural splitting of the Bloch states in two sectors related to each other by time-reversal ...
These species are found to be charge neutral, have no impact on the Fermi level, and react little with copper. An electric field, however, can catalyze the electro-decomposition of the perovskite, causing chemical heterogeneity and degradation in device performance....