Abstract
This investigating study of the tetragonal chalcopyrite ZnTiS2 compound (Zn0.50Ti0.50S alloy) is focused on its structural and electronic properties, where it is established on the first-principles linearized augmented plane wave with local orbitals (FP-LAPW+LO) method within the spin-polarized density functional theory (spin-DFT). The exchange-correlation energy was defined by the generalized gradient approximation (GGA) for the calculating of the structural parameters, whereas both GGA and GGA+U approximations are applied to compare the electronic properties of this compound (U is the Coulomb repulsion energy). The structural prediction demonstrates that the stable state of this compound is the ferromagnetic phase, where the equilibrium lattice constant a0, bulk modulus B0, and its first pressure derivative B ' are all computed in all paramagnetic, ferromagnetic, and anti-ferromagnetic phases. The electronic study unveils the perfect half-metallic behavior within the tetragonal chalcopyrite ZnTiS2 system.
Similar content being viewed by others
REFERENCES
S. A. Wolf, D. D. Awschalom, R. A. Buhrman, J. M. Daughton, S. von Molnar, M. L. Roukes, A. Y. Chtchelkanova, and D. M. Treger, Science (Washington, DC, U. S.) 294 (5546), 1488 (2001).
G. A. Prinz, Science (Washington, DC, U. S.) 282 (5394), 1660 (1998).
A. Matsuda, S. Akiba, M. Kasahara, T. Watanabe, Y. Akita, Y. Kitamoto, T. Tojo, H. Kawaji, T. Atake, K. Koyama, and M. Yoshimoto, Thin Solid Films 516, 3873 (2008).
M. I. Miah and E. M. Gray, Solid State Sci. 10, 205 (2008).
G. Q. Pei, C. Xia, Y. Dong, B. Wu, T. Wangd, and J. Xua, Scr. Mater. 58, 943 (2008).
Q. Li, X. Gong, C. Wang, J. Wang, K. Ip, and S. Hark, Adv. Mater. 16, 1436 (2004).
W. E. Pickett and J. S. Moodera, Phys. Today 54, 39 (2001).
R. A. de Groot, F. M. Mueller, P. G. van Engen, and K. H. J. Buschow, Phys. Rev. Lett. 50, 2024 (1983).
F. J. Jedema, A. T. Filip, and B. V. Wees, Nature (London, U.K.) 410 (6826), 345 (2001).
S. P. Lewis, P. B. Allen, and T. Sasaki, Phys. Rev. B 55, 10253 (1997).
I. Galanakis, Phys. Rev. B 71, 012413 (2005).
S. Wurmehl, G. H. Fecher, H. C. Kandpal, V. Ksenofontov, C. Felser, and H. J. Lin, Appl. Phys. Lett. 88, 032503 (2006).
R. J. Soulen, Jr., J. M. Byers, M. S. Osofsky, B. Nadgorny, T. Ambrose, A. Barry, and J. M. D. Coey, Science (Washington, DC, U. S.) 282 (5386), 85 (1998).
J. H. Park, E. Vescovo, H-J. Kim, C. Kwon, R. Ramesh, and T. Venkatesan, Nature (London, U.K.) 392, 794 (1998).
K. L. Kobayashi, T. Kimura, H. Sawada, K. Terakura, and Y. Tokura, Nature (London, U.K.) 395, 677 (1998).
S. Picozzi, T. Shishidou, A. J. Freeman, and B. Delly, Phys. Rev. B 67, 165203 (2003).
S. M. Alay-e-Abbas, Kin Mun Wong, N. A. Noor, A. Shaukat, and Y. Lei, Solid State Sci. 14, 1525 (2012).
T. Jungwirth, J. Sinova, J. Mašek, J. Kučera, and A. H. MacDonald, Rev. Mod. Phys. 78, 809 (2006).
G. Rahman, S. Cho, and S. C. Hong, Phys. Status Solidi B 244, 4435 (2007).
H. S. Saini, M. Singh, A. H. Reshak, and M. K. Kashyap, J. Alloys Compd. 536, 214 (2012).
Y. Liu and B.-G. Liu, J. Phys. D: Appl. Phys. 40, 6791 (2007).
B. Amin, S. Arif, I. Ahmad, M. Maqbool, R. Ahmad, S. Goumri-Said, and K. Prisbray, J. Electron. Mater. 40, 1428 (2011).
T. M. Giebultowicz, P. Klosowski, N. Samarth, and J. K. Furdyna, Phys. Rev. B 48, 12817 (1993).
H. Saito, V. Zayets, S. Yamagata, and K. Ando, Phys. Rev. Lett. 90, 207202 (2003).
M. El Amine Monir, H. Baltache, G. Murtaza, R. Khenata, W. K. Ahmed, A. Bouhemadou, S. Bin Omran, and T. Seddik, J. Magn. Magn. Mater. 374, 50 (2015).
M. El Amine Monir, H. Baltache, R. Khenata, G. Murtaza, S. Azam, A. Bouhemadou, Y. Al-Douri, S. Bin Omran, and R. Ali, J. Magn. Magn. Mater. 378, 41 (2015).
M. El Amine Monir, R. Khenata, G. Murtaza, H. Baltache, A. Bouhemadou, S. Azam, Y. Al-Douri, S. Bin Omran, and H. Ud Din, Indian J. Phys. 89, 1251 (2015).
Y. Chen, W. Mi, J. Yang, Q. Song, H. Yan, T. Wei, and Y. Guo, Solid State Commun. 205, 9 (2015).
H. Naz, R. N. Ali, X. Zhu, and B. Xiang, Phys. E (Amsterdam, Neth.) 100, 1 (2018).
K. M. Wong, S. M. Alay-e-Abbas, A. Shaukat, Y. Fang, and Y. Lei, J. Appl. Phys. 113, 014304 (2013).
K. M. Wong, S. M. Alay-e-Abbas, Y. Fang, A. Shaukat, and Y. Lei, J. Appl. Phys. 114, 034901 (2013).
P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
P. Blaha, K. Schwarz, P. Sorantin, and S. K. Trickey, Comput. Phys. Commun. 59, 339 (1990).
J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B 48, 16929 (1993).
O. Gunnarsson, O. K. Andersen, O. Jepsen, and J. Zaanen, Phys. Rev. B 39, 1708 (1989).
D. P. Rai and R. K. Thapa, J. Korean Phys. Soc. 62, 1652 (2013).
F. D. Murnaghan, Proc. Natl. Acad. Sci. U. S. A. 30, 244 (1944).
S. L. Shang, Y. Wang, D. Kim, and Z.-K. Liu, Comput. Mater. Sci. 47, 1040 (2010).
J. Wang and Y. Zhou, Phys. Rev. B 69, 214111 (2004).
G. Chen, X. Q. Wang, K. Fu, X. Rong, H. Hashimoto, B. S. Zhang, F. J. Xu, N. Tang, A. Yoshikawa, W. K. Ge, and B. Shen, Appl. Phys. Lett. 104, 172108 (2014).
A. Yakoubi, O. Baraka, and B. Bouhafs, Res. Phys. C 2, 58 (2012).
C. B. Barber, D. P. Dobkin, and H. Huhdanpaa, ACM Trans. Math. Soft. 22, 469 (1996).
A. R. Akbarzadeh, V. Ozolinš, and C. Wolverton, Adv. Mater. 19, 3233 (2007).
K. L. Yao, G. Y. Gao, Z. L. Liu, and L. Zhu, Solid State Commun. 133, 301 (2005).
G. Y. Gao, K. L. Yao, E. Sasioglu, L. M. Sandratskii, Z. L. Liu, and J. L. Jiang, Phys. Rev. B 75, 174442 (2007).
ACKNOWLEDGMENTS
The author Mohammed El Amine Monir declare that the University Training Research Projects (PRFU) of the National Scientific Research of Algeria (grant no. B00L02UN290120180001) has supported this work.
Funding
The Mustapha Stambouli University of Mascara, Algeria has funded this work.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
The author declare that he has no conflict of interest.
Rights and permissions
About this article
Cite this article
Monir, M.E. Theoretical Study of the Structural and Electronic Properties of the Tetragonal Chalcopyrite Compound ZnTiS2. Semiconductors 55, 491–498 (2021). https://doi.org/10.1134/S1063782621050067
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1063782621050067