Thermoelectric energy of Rh-Ir alloy was investigated in this paper. At first the super cell models for the alloy were built by changing the composition of alloy and its crystal structure in CASTEP. Then the density of states (DOS), Fermi energy and the electronics structure can be calculated with the plane-wave pseudo potential local density algorithm (LDA) in CASTEP software package. The thermoelectric energy can be obtained according to the Onsager's relationship and DOS of alloys with different compositions. The ...
