Orthonormalization and symmetry adaptation of crystal orbitals

2009 ◽  
Vol 28 (S19) ◽  
pp. 655-667
Author(s):  
Jean-Louis Calais
Author(s):  
Jochen Autschbach

The electronic structure of infinite periodic systems (crystals) is treated with band structure theory, replacing molecular orbitals by crystal orbitals. The chapter starts out by introducing the electron gas and definitions of the Fermi momentum, the Fermi energy, and the density of states (DOS). A periodic linear combination of atomic orbitals (LCAO) type treatment of an infinite periodic system is facilitated by the construction of Bloch functions. The notions of energy band and band gap are discussed with band structure concepts, using the approximations made in Huckel theory (chapter 12). One, two, and three-dimensional crystal lattices and the associated reciprocal lattices are introduced. The band structures of sodium metal, boron nitride, silicon, and graphite, are discussed as examples of metals, insulators, semi-conductors, and semi-metals, respectively. The chapter concludes with a brief discussion of the projected DOS and measures to determine bonding or antibonding interactions between atoms in a crystal.


1997 ◽  
Vol 95 (3-4) ◽  
pp. 131-150 ◽  
Author(s):  
Thorstein Thorsteinsson ◽  
David L. Cooper ◽  
Joseph Gerratt ◽  
Mario Raimondi

1981 ◽  
Vol 59 (1) ◽  
pp. 47-54 ◽  
Author(s):  
K. Balasubramanian
Keyword(s):  

Sign in / Sign up

Export Citation Format

Share Document