四面体法测态密度.pdf

Wuhan, Hubei, 430074, P. R. China 2004 6 1 Wuhan, Hubei, 430074, P. R. China fcc s , , , The Calculation of Dos with Tetrahedron Method Abstract : Take the energy band of S orbital of fcc crystal as an example, we measure it by Tight-Binding Theory and then calculate its density of state (Dos) with Tetrahedron Method. With this method, firstly the first Brillouin Zone is divided into some tiny tetrahedrons, and each tetrahedrons contributing to Dos is calculated, then the total Dos can be known. Finally, we use different number of tetrahedrons to get different Dos lines and analyze the congruity of them with other calculation methods. Key words: Tight-Binding Theory; Dos function; Tetrahedron Method; Density of state; Dos line. 1 2 Wuhan, Hubei, 430074, P. R. China ,,,, ,, , E → ∆ ∆ E+ E , Z ∆Z , N(E)= lim ∆E (Tight Binding) linear combination of atomic orbitals , LCAO Tight Binding Slater—Koster OLCAO 12 k+K 3 Wuhan, Hubei, 430074, P. R. China