Abstract
We report the structural, electronic, optical, and thermoelectric properties of the five cubic alkali-earth transition-metals AZn(13) (A = Na, K, Ca, Sr, Ba) using density functional theory. Structural properties, electronic structures and optical behaviors are calculated explicitly via highly accurate contemporary full potential-linearized augmented plane wave (FP-LAPW) method. The investigated ground state data of these materials is quite close to the experimental information. The modified Becke Johnson (mBJ) predicts the intermetallic nature of AZn(13) (A = Na, K, Ca, Sr, Ba) materials. The complex dielectric function of these intermetallic compounds has been calculated and the observed noticeable peaks are examined through mBJ. With the help of complex dielectric function, the other important optical parameters like reflectivities, conductivities and refractive indices of AZn(13) (A = Na, K, Ca, Sr, Ba) have been calculated as a function of energy. The optical response suggests that AZn(13) (A = Na, K, Ca, Sr, Ba) compounds can be used for the optoelectronic devices. Further, the thermoelectric properties have been calculated through BoltzTraP program, the calculated values for different thermoelectric parameters recommend that these AZn(13) (A = Na, K, Ca, Sr, Ba) materials are the suitable candidates for thermoelectric applications.