Specific thermoelectric features of novel CaPd3B4O12 (B = Ti, V) perovskites following DFT calculations

• Published in: Physica. B, Condensed matter Condensed matter, 2018-09, Vol.545, p.330-336
• Main Authors: Umer, Muhammad, Irfan, Ali, Mahboob, Mamoona, Ali, Sobia, Rani, Malika, Azam, Sikander, Khan, Salman, Irfan, Muhammad, Kityk, I.V.
• Format: Article
• Language: English
• Subjects: Band structure; Elastic properties; Electronics; Fermi energy. DFT calculations; Figure of merit; Materials elasticity; Mathematical analysis; Perovskite; Perovskites; Plane waves; Thermoelectric cooling; Thermoelectric properties; Titanium; Transport properties; Transport theory; Vanadium
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2018.06.042

Perovskite materials demonstrate excellent elastic and thermoelectric properties. We report for the first time theoretical investigation of CaPd3B4O12 (B = Ti, V) perovskite and perform the electronic calculations using full potential linear augmented plane wave (FP-LAPW) method within a framework of DFT approach. The transport properties were calculated using semi-local Boltzmann transport theory. As the Pd2+ occupied at A′-sites in perovskite their orbitals are very close to Fermi level and cause drastic changes in electronic band structure and transport properties of CaPd3B4O12 (B = Ti, V) perovskite. Both materials exhibit good elastic properties. The thermoelectric figure of merit for CaPd3Ti4O12 is (ZT = 0.8) so this material is good for cooling devices and thermoelectric applications. Our investigated results are in good agreement with experimental reported results. •Thermoelectric features for novel CaPd3B4O12 (B = Ti, V) perovskite is simulated within DFT.•It was found an occurrence of that insulating in CaPd3Ti4O12 due to addition of Ti-atom.•V.B. at −3.5to 0.0 eV is formed by Ti-d, Pd-d, O-p and Pd-d, V-d, O-p orbitals.•Figure of merit for CaPd3Ti4O12(ZT = 0.8) is better than for CaPd3V4O12 (ZT = 0.04).