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We have studied the electronic and thermoelectric properties of HfSiSb using first principle Density Functional Theory (DFT) within a Full Potential Linearized Augmented Plane Wave method (FP–LAPW). The electronic structure is a key in determining the thermoelectric properties. A most common generalized gradient approximation (GGA) is taken into consideration for electron exchange. The thermoelectric properties like Seebeck coefficient, electronic thermal conductivity and electrical conductivity are calculated. In addition, we have also included a lattice thermal conductivity (? p ) to obtain the total thermal conductivity. The presence of total thermal conductivity gives us an exact understanding of material thermodynamics and its efficiency (ZT). HfSiSb possesses a tetragonal structure, the thermoelectric parameters are calculated along perpendicular and parallel direction. The low value of lattice thermal conductivity (below 10 W/Km) and sharp variation of ZT in the range (300 – 400) K predicts that this system is a potential thermoelectric material at room temperature. Bible 15, Fig. 5, Table 1. © 2017, Institute of Thermoelectricity. All rights reserved.

Deligöz, Engin Boğaz ( Aksaray, Yazar ) Özışık, Havva ( Aksaray, Yazar ), We have studied the electronic and thermoelectric properties of HfSiSb using first principle Density Functional Theory (DFT) within a Full Potential Linearized Augmented Plane Wave method (FP–LAPW). The electronic structure is a key in determining the thermoelectric properties. A most common generalized gradient approximation (GGA) is taken into consideration for electron exchange. The thermoelectric properties like Seebeck coefficient, electronic thermal conductivity and electrical conductivity are calculated. In addition, we have also included a lattice thermal conductivity (κp) to obtain the total thermal conductivity. The presence of total thermal conductivity gives us an exact understanding of material thermodynamics and its efficiency (ZT). HfSiSb possesses a tetragonal structure, the thermoelectric parameters are calculated along perpendicular and parallel direction. The low value of lattice thermal conductivity (below 10 W/Km) and sharp variation of ZT in the range (300 – 400) K predicts that this system is a potential thermoelectric material at room temperature. Bible 15, Fig. 5, Table 1.

WOS: 000413722500002, We present an implementation of the full-potential linearized augmented plane-wave method for carrying out ab initio calculations of the electronic and thermoelectric properties of d(2)/d(0) type HfSiSb based on the density-functional theory. A most common generalized gradient approximation is taken into consideration for exchange-correlation energy. The electronic calculations show that HfSiSb is metallic in nature because of the overlap between the valence band and the conduction band. The thermoelectric properties, such as Seebeck coefficient, electronic thermal conductivity and electrical conductivity were calculated along the perpendicular and parallel directions with respect to chemical potential (mu) and temperature. In addition, we also included lattice thermal conductivity (kappa(p)) to obtain the total thermal conductivity. The presence of total thermal conductivity gave us an exact understanding of the material's thermodynamics and its efficiency (ZT). A sharp variation in ZT in the range (200-400 K) was seen, which makes this compound suitable at around room temperature., SERB (Government of India) [EMR/2015/001407]; Research Fund of the Aksaray University [2016-037]; DST-RFBR [INT/312RUS/RFBR/P-264], HJ and RKT acknowledge research project grant from SERB (Government of India) EMR/2015/001407. This work has been also partially supported by the Research Fund of the Aksaray University. Project Number: 2016-037. D.P. Rai acknowledges DST-RFBR, Project Ref. No. INT/312RUS/RFBR/P-264.