Abstract
Electronic structure of AgAlO2 have been investigated using first principles calculations based on the full-potential linearized plane-wave method as implemented in WIEN2k package. Generalized gradient approximation (PBESol) and Tran-Blaha modified Becke-Johnson exchange potential (mBJ) are adopted for the treatment of exchange-correlation effects. Calculated electronic properties show the considerable improvement of results with mBJ potential while the strong hybridization between O-2p and Ag-4d states is revealed. From the band structure obtained with mBJ potential, the thermoelectric properties are calculated using semi-classical Boltzmann transport theory. Obtained results suggest that AgAlO2 is a good thermoelectric p-type compound with figure of merit value close to unity at charge-carrier concentration about 1017 (cm−3). Finally, the thermodynamic properties including bulk modulus, isochoric and isobaric heat capacities, thermal expansion and Debye temperature of AgAlO2 also are calculated using quasi-harmonic Debye model and the obtained results are discussed in detail.
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