structure calculations to develop a tool analogous to the familiar crystal orbital Hamilton population (COHP) method. We derive the new technique, dubbed “projected COHP” (pCOHP), and demonstrate its viability using examples of covalent, ionic, and ...
The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds R. Dronskowski, "Crystal Orbital Hamilton Populations (COHP). Energy-Resolved Visualization of Chemical Bonding in Solids based on Density-Functional Calcula... Steinber...
内容提示: crystalsReviewThe Crystal Orbital Hamilton Population (COHP)Method as a Tool to Visualize and Analyze ChemicalBonding in Intermetallic CompoundsSimon Steinberg1and Richard Dronskowski1,2, * ID1Institute of Inorganic Chemistry, RWTH Aachen University, D-52056 Aachen, Germany;simon.steinberg@...
COHP plots, that are implemented in VASP. Please use this routine.没有用过这个，求高人指点 ...
The chemical bonding analysis were performed using the crystal orbital Hamilton population (COHP) method47 as implemented in the Local Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER) code48. Climbing image nudged elastic band calculations (CI-NEB)49 were based on a supercell ...
The density of states (DOS), crystal orbital Hamilton population (COHP) [21] curves, electron localization function (ELF) [22] and Fermi surface were calculated with the Quantum Espresso [23] package. The COHP curves were computed by the Lobster [24] program from the Quantum Espresso wavefu...
crystal orbital Hamilton population (COHP) analysis, which measures the degree of bonding/anti-bonding in an energetic scale30(Methods). Supplementary Fig.3shows that the small acoustic deformation potentials seen in half-Heuslers indeed match the small COHP values, which correspond to a (nearly)...
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, in particular, they often appear in the form of visual b... VL Deringer,AL Tchougréeff,R Dronskowski ...
Electronic structure calculations supplemented by a crystal orbital Hamilton population (COHP) analysis identifies the synergy between atomic sizes, from both ... TS You,Y Grin,GJ Miller - 《Inorganic Chemistry》 被引量: 75发表: 2007年 Balanced crystal orbital overlap population—a tool for analysi...
The contribution of various orbital pairs and their influence on the stability of the magnetic subsystem of these compounds have been analyzed using the crystal orbital Hamilton population (COHP) algorithm. The calculation results and their analysis suggest that the formation of ...