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The Electronic Structure of Copper Oxide Crystalline Compounds. I. LUC‐CNDO Approach to the Electronic Structure of Cu 2 O and CuO Crystals
Author(s) -
Evarestov R. A.,
Veryazov V. A.
Publication year - 1990
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221570129
Subject(s) - cndo/2 , electronic structure , copper , valence (chemistry) , electronic band structure , semiconductor , oxide , computation , valence band , computational chemistry , density functional theory , materials science , electronic band , chemistry , crystallography , condensed matter physics , mathematics , band gap , molecule , physics , metallurgy , optoelectronics , algorithm , organic chemistry
LUC‐CNDO computation scheme and its valence theory applications are discussed. Electronic structure calculations of well‐known semiconductors Cu 2 O are reviewed. The parameters of CNDO scheme for copper–oxygen compounds are calibrated using the results of Cu 2 O band theory calculations and experimental data.