Document Type : Original Article


1 Department of Physics, Delta State University Abraka, Nigeria

2 Department of Physics, University of Benin, Nigeria


Structural, electronic, mechanical and optical properties of half-Heusler alloy TiPdSn were investigated from first-principles calculation as well as the structural phase transition under pressure.  The projected augmented wave (PAW) type of pseudopotential within the generalized gradient approximation (GGA) was used during the calculation. The obtained results revealed that TiPdSn is a semiconductor with an indirect band gap.  Also the results from the mechanical property showed that TiPdSn is ductile and mechanically stable. TiPdSn is seen to undergo structural phase transition from cubic to two different structures namely type1 and type2 which crystallize in  hexagonal structure and the transition pressures recorded were 4.53GPa for type 1 and 25.3 GPa for type 2. Optical properties revealed that TiPdSn has a static dielectric function of 21.47 and a refractive index of 4.63. The band gap of the alloy decreases and later increases as pressure increases.


Main Subjects

  1. T Zilber, S Cohen, D Fuks, and Y Gelbstein, Journal of Alloys and Compounds 781 (2019) 1132.
  2. B Kocak and Y O Ciftci, Computational Condensed Matter 14 (2018) 176.
  3. M I Babalola and B E Iyorzor, Journal of Magnetism and Magnetic Materials 491 (2019) 165560.
  4. K Inomata, S Okamura, R Goto and N Tezuka, Japanese Journal of Applied Physics 42 (4B) (2003) L419.
  5. M I Babalola and B E Iyorzor, Molecular Physics (2021) e1995062.
  6. G Goll, M Marz, A Hamann, T Tomanic, K Grube, T Yoshino, and T Takabatake, Physica B: Condensed Matter 403, 5-9 (2008) 1065.
  7. S Chadov, X Qi, J Kübler, G H Fecher, C Felser, and S C Zhang, Nature materials 9, 7 (2010) 541.
  8. P G Van Engen, K H J Buschow, R Jongebreur, and M Erman, Applied Physics Letters 42, 2  (1983) 202.
  9. M I Babalola, B E Iyorzor, and O G Okocha, Materials Research Express 6, 12 (2019)126301.
  10. P J Webster, K R A Ziebeck, S L Town, and M S Peak, Philosophical Magazine B 49, 3 (1984) 295.
  11. P C Canfield, J D Thompson, W P Beyermann, A Lacerda, M F Hundley, E Peterson, Z Fisk, and H R Ott, Journal of applied physics 70, 10 (1991) 5800.
  12. M Oogane, Y Sakuraba, J Nakata, H Kubota, Y Ando, A Sakuma, and T Miyazaki, Journal of Physics D: Applied Physics 39, 5 (2006) 834.
  13. R Gautier, X Zhang, L Hu, L Yu, Y Lin, T O Sunde, D Chon, K R Poeppelmeier, and A Zunger, Nature Chemistry 7, 4, (2015) 308.
  14. S A Khandy and J D Chai, Journal of Alloys and Compounds 850 (2021)156615.
  15. L Damewood, B Busemeyer, M Shaughnessy, C Y Fong, L H Yang, and C Felser, Physical Review B 91, 6 (2015) 064409.
  16. K Kaur, EPL (Europhysics Letters) 117, 4 (2017) 47002.
  17. A Dasmahapatra, L E Daga, A J Karttunen, L Maschio, and S Casassa, The Journal of Physical Chemistry C 124, 28 (2020) 14997.
  18. W Zheng, Y Lu, Y Li, J Wang, Z Hou, and X Shao, Chemical Physics Letters 741 (2020) 137055.
  19. R Gautier, X Zhang, L Hu, L Yu, Y Lin, T O Sunde, D Chon, K R Poeppelmeier, and A Zunger, Nature chemistry 7, 4 (2015) 308.
  20. Y Noda, M Shimada, and M Koizumi, Inorganic Chemistry 18, 11 (1979) 3244.
  21. J B Gu, C J Wang, Y Cheng, L Zhang, L C Cai, and G F Ji, Computational Materials Science 96 (2015) 72.
  22. P Giannozzi, O Andreussi, T Brumme, O Bunau, M B Nardelli, M Calandra, R Car, C Cavazzoni, D Ceresoli, M Cococcioni, and N Colonna, Journal of physics: Condensed matter 29, 46 (2017) 465901.
  23. A Dal Corso, Journal of Physics: Condensed Matter 28, 7 (2016) 075401.
  24. S Sarker, M A Rahman, and R Khatun, Computational Condensed Matter 26 (2021) e00512.


تحت نظارت وف ایرانی