Abstract
This paper explores structural, phonon, electronic and thermoelectric properties of Zr0.25Ti0.75GeSb. By doping 0.25 Zr to TiGeSb the space group of this compound changes to P4/mm. Lattice constants and bulk modulus demonstrate relative increase compared to TiGeSb. This increment is low and expected. Furthermore, phonon calculations of Zr0.25Ti0.75GeSb were carried out by Quantum Espresso code. Electronic and thermoelectric calculations were performed using Wien2k software and accessory code Boltztrap. This compound has metallic nature and contribution of i orbitals among atoms with d orbital for atom “Ti1” is the highest. In thermoelectric properties, figure of merit of Zr0.25Ti0.75GeSb is significantly increased compared to bulk of TiGeSb in both xx and zz directions at low temperatures. However, at high temperatures it is lower.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
REFERENCES
F. Heusler, W. Starck, and E. Haupt, Verh. Deutsch. Phys. Ges. 5, 220 (1903).
J. Heusler, Verh. Deutsch. Phys. Ges. 5, 219 (1903).
I. Offernes, P. Ravindran, and A. Kjekshus, J. Alloys Compd. 439, 37 (2007).
H. C. Kandpal, C. Felser, and R. Seshadri, J. Phys. D: Appl. Phys. 39, 776 (2006).
J. Tobola and J. Pierre, J. Alloys Compd. 296, 243 (2000).
A. Boochani, H. Khosravi, J. Khodadadi, S. Solaymani, M. M. Sarmazdeh, R. Taghavi Mendi, and S. M. Elahi, Commun. Theor. Phys. 63, 641 (2015).
R. Bentata, S. Bentata, B. Bouadjemi, T. Lantri, and D. Chenine, Chin. J. Phys. 59, 28 (2019).
A. Anjami, A. Boochani, S. M. Elahi, and H. Akbari, Results. Phys. 73, 522 (2017).
U. F. Ozyar, E. Deligoz, and K. Colakoglu, Solid State Sci. 40, 92 (2015).
E. Lendvay, Acta Phys. Acad. Sci. Hung. 51, 353 (1981).
D. P. Rai, A. Shankar, Sandeep, M. P. Ghimire, R. Khenata, and R. K. Thapa, RSC Adv. 6, 13358 (2016).
D. Parker, A. F. May, H. Wang, M. A. McGuire, B. C. Sales, and D. J. Singh, Phys. Rev. B 87, 045205 (2013).
R. Lam and A. Mar, Acta Crystallogr., E 65, i68 (2009).
E. Dashjav and H. Kleinke, Z. Anorg. Allgem. Chem. 628, 2176 (2002).
H. Joshi, D. P. Rai, K. Verma, K. C. Bhamu, and R. K. Thapa, J. Alloys Compd. 726, 1155 (2017).
E. Deligoz, U. F. Ozyar, and H. B. Ozisik, Philos. Mag. 96, 1712 (2016).
A. Fazeli Kisomi, B. Nedaee-Shakarab, A. Boochani, H. Akbari, and S. J. Mousavi, Phys. Solid State 61, 1969 (2019).
M. Gurth, G. Rogl, V. V. Romaka, A. Grytsiv, E. Bauer, and P. Rogl, Acta Mater. 104, 210 (2016).
D. Wang, G. Wang, and W. Li, J. Alloys Compd. 692, 599 (2017).
P. Blaha, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, an Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna, Austria, 2008).
G. K. H. Madsen and D. J. Singh, Comput. Phys. Commun. 175, 67 (2006).
P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009).
J. Perdew, K. P. Burke, and M. Ernzerhoff, Phys. Rev. Lett. 77, 3865 (1996).
F. D. Murnaghan, Proc. Natl. Acad. Sci. U. S. A. 30, 244 (1944).
A. F. Kisomi and S. J. Mousavi, Pramana J. Phys. 91, 18 (2018).
R. A. D. Groot, F. M. Mueller, P. G. V. Engen, and K. H. J. Buschow, Phys. Rev. Lett. 50, 2024 (1983).
M. K. Yadav and B. Sanyal, J. Alloys Compd. 622, 388 (2015).
ACKNOWLEDGMENTS
This work was supported by the Physics Research Center at Islamic Azad University Ardabil Branch, Iran.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Fazeli Kisomi, A., Nedaee-Shakarab, B., Boochani, A. et al. Structural, Phonon, Electronic and Thermoelectric Properties of Zr0.25Ti0.75GeSb. Russ. J. Phys. Chem. 94, 2770–2777 (2020). https://doi.org/10.1134/S0036024420130117
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0036024420130117