TY - JOUR
T1 - Calculation of electronic Green functions using nonorthogonal basis functions
T2 - Application to crystals
AU - Halpern, V.
AU - Bergmann, A.
PY - 1972
Y1 - 1972
N2 - Formulae are derived for the electronic Green function of a system, and in particular of a crystal, when this is expressed as a linear combination of basis functions which are not mutually orthogonal. Expressions are derived for the electronic density of states and the electrical conductivity of a system in this representation, and the differences in these properties between perfect and imperfect crystals, and between different types of crystal, are examined. Application of the method to a simple cubic crystal with the Mathieu potential shows that, as for a one dimensional system, the use of optimized in place of fixed atomic orbitals as basis functions leads to a great increase in accuracy.
AB - Formulae are derived for the electronic Green function of a system, and in particular of a crystal, when this is expressed as a linear combination of basis functions which are not mutually orthogonal. Expressions are derived for the electronic density of states and the electrical conductivity of a system in this representation, and the differences in these properties between perfect and imperfect crystals, and between different types of crystal, are examined. Application of the method to a simple cubic crystal with the Mathieu potential shows that, as for a one dimensional system, the use of optimized in place of fixed atomic orbitals as basis functions leads to a great increase in accuracy.
UR - http://www.scopus.com/inward/record.url?scp=0042776073&partnerID=8YFLogxK
U2 - 10.1088/0022-3719/5/15/010
DO - 10.1088/0022-3719/5/15/010
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AN - SCOPUS:0042776073
SN - 0022-3719
VL - 5
SP - 1953
EP - 1968
JO - Journal of Physics C: Solid State Physics
JF - Journal of Physics C: Solid State Physics
IS - 15
M1 - 010
ER -