Structural, electronical and thermal properties of XVO4 (X = Y, Gd) vanadate crystals

First principle calculations are used to investigate thermoelectric properties of vanadate crystals YVO4 and GdVO4. The band structures of these compounds reveal that YVO4 is semiconductor and GdVO4 is semimetal, while for both of them the mobility of electrons is high. It is found that the thermoelectric properties increase with temperature and the thermal and electrical conductivities of YVO4 are large in its n-type nature, whereas these properties of GdVO4 are large in its p-type nature at 300 and 800 K. The power factor also increases with increasing temperature for both compounds.