Genre
- Journal Article
The usual tight-binding (TB) approximation, employed in electronic structure calculations, is extended to include the more-distant neighbor sites than the first. In doing so, a simple power law is adopted to describe the bond and overlap contributions, which enables the energy dispersion relation to be obtained in a closed analytic form. The resulting energy band structure has markedly different features from its TB Counterpart to which it reduces in the appropriate limits. In particular, local extrema always occur at the TB stationary values, although these may not both be band edges. Another intermediate critical point may arise, which is one of the band edges, the other being located at one of the TB extrema. (C) 2003 Wiley Periodicals, Inc.
Univ Waterloo, Dept Appl Math, Waterloo, ON N2L 3G1, Canada. Univ Prince Edward Isl, Dept Math & Comp Sci, Charlottetown, PE C1A 4P3, Canada. Staffordshire Univ, Sch Comp, Math Grp, Stafford ST18 0DG, Staffs, England.; Davison, SG, Univ Waterloo(TRUNCATED)
HOBOKEN; 111 RIVER ST, HOBOKEN, NJ 07030 USA
JOHN WILEY & SONS INC
PT: J; CR: ALSTRUP I, 1968, PHYS STATUS SOLIDI, V28, P555 ANDRE JM, 1990, INT J QUANTUM CHEM S, V24, P65 DAVISON SG, 1967, J SURF SCI, V6, P323 DAVISON SG, 1969, CHEM PHYS LETT, V3, P424 DAVISON SG, 1970, SOLID STATE PHYS, V25, P1 DAVISON SG, 1972, INT J QUANTUM CHEM, V6, P387 DAVISON SG, 1976, INT J QUANTUM CHEM, V10, P867 DAVISON SG, 1986, J PHYS CHEM-US, V90, P652 DAVISON SG, 1996, BASIC THEORY SURFACE DAVISON SG, 2002, ACTA PHYS CHIM DEBRE, V189, P34 FAIRBAIRN WM, 1968, SURF SCI, V9, P439 FUJIMOTO H, 1987, CHEM PHYS LETT, V141, P485 GILBERT TL, 1962, J MATH PHYS, V3, P107 HOFFMANN R, 1991, MACROMOLECULES, V24, P3725 KARPFEN A, 1982, PHYS SCR T, V1, P79 KOSTER GF, 1954, PHYS REV, V95, P1167 LAVIS DA, 1986, J PHYS C SOLID STATE, V19, P3125 LOWDIN PO, 1950, J CHEM PHYS, V18, P365 LOWDIN PO, 1951, J CHEM PHYS, V19, P1579 MCKINNON BA, 1995, PHYS REV B, V52, P14531 MIRABELLA DA, 1994, AM J PHYS, V62, P162 MIRABELLA DA, 1994, PHYS REV B, V50, P12152 MIRABELLA DA, 1998, INT J QUANTUM CHEM, V68, P285 MISKOVIC ZL, 1996, CHEM PHYS LETT, V260, P647 RUEDENBERG K, 1961, J CHEM PHYS, V34, P1878 SLATER JC, 1930, PHYS REV, V35, P509 SPRINGBORG M, 1989, PHYS REV B, V40, P3333 SPRINGBORG M, 2000, INT J QUANTUM CHEM, V77, P843 TAFERNER WT, 1997, CHEM PHYS LETT, V269, P171 TOMASEK M, 1960, J CZECH J PHYS B, V10, P268; NR: 30; TC: 0; J9: INT J QUANTUM CHEM; PG: 6; GA: 717VP
Source type: Electronic(1)
Language
- English
Subjects
- electronic structure
- TIGHT-BINDING SCHEME
- orbital
- Mathematics, Interdisciplinary Applications
- bond interactions
- ENERGY-BANDS
- Physics, Atomic, Molecular & Chemical
- many-neighbor approximation
- Polymers
- Chemistry, Physical
- NONORTHOGONALITY
- STATES
- OVERLAP