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Theory of electronic states in narrow‐band materials: Applications to solids, argon, CuCl, and CdS
Author(s) -
Kunz A. Barry,
Weidman R. S.,
Boettger J.,
Cochran G.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180859
Subject(s) - diamagnetism , limit (mathematics) , density of states , argon , chemistry , hartree–fock method , condensed matter physics , impurity , solid solution , hartree , electronic band structure , atomic physics , physics , computational chemistry , quantum mechanics , mathematical analysis , mathematics , organic chemistry , magnetic field
Initially the Hartree‐Fock approach to solids containing narrow occupied bands is reviewed. The presence of local states and hopping conductivity is considered in the single determinant limit. The consequences of such considerations are discussed for CuCl, CdS, and solid Ar and also for impurity states of O 2− in CuCl and Si 4− in CdS. Speculations as to the origin of anomalous diamagnetism in CuCl and both diamagnetism and ferromagnetism in CdS are made. Finally, it is seen that if one considers a particular limit of the Hartree (or Coulombic) potential in such systems, similar considerations apply to a local density model, and it is shown for solid Ar that a local density model exists which produces energy bands which are similar to those of previous Hartree‐Fock plus correlation correction band studies.