Open AccessSTUDY ON PHYSICAL CONNOTATION OF AVERAGE BOND ENERGY Em
Author(s) -
Renzhi Wang,
Zheng Yong-Mei,
Shuping Li
Publication year - 2001
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.50.273
Subject(s) - pseudopotential , electronic band structure , materials science , cubic crystal system , bond energy , ab initio , condensed matter physics , hexagonal crystal system , fermi energy , fermi level , eigenvalues and eigenvectors , bond length , energy (signal processing) , ab initio quantum chemistry methods , band gap , crystal structure , molecular physics , physics , electron , crystallography , quantum mechanics , chemistry , molecule
In free electron band model of three different crystal structures,face-centered cubic (fcc),body-centered cubic (bcc),and hexagonal close-packed (hcp) structures,we fine that the average energy of the four lowest band eigenvalues and the five sub-low band eigenvalues (called as average bond energy Em) is rather close to Fermi level EF.Meanwhile,we also confirm that this conclusion still holds for the practical band in some metals,such as Ti,Zr and Hf with hcp structure as well as Fe with bcc structure etc.,using ab initio pseudopotential and average bond energy methods.Thereby one can further understand the physical connotation of average bond energy Em.