The Substitution Effects on Structural and Electronic Parameters of PbTe–Based Solid Solutions

Array

Authors

  • B.P. Naidych Vasyl Stefanyk Precarpathian National University
  • O.B. Kostyuk Vasyl Stefanyk Precarpathian National University; Ivano-Frankivsk National Medical University

DOI:

https://doi.org/10.15330/pcss.21.2.254-259

Keywords:

ab initio, lead chalcogenide based solid solutions, electronic dencity

Abstract

Calculations by ab initio methods of equilibrium positions of atoms in the structure, electron density distribution, total energy and frequencies and intensities of infrared vibrational spectra of binary and ternary compounds based on lead chalcogenides. The calculations were performed within the framework of approximations of the density functional theory using the Beke-Lee-Young-Parr exchange-correlation functional (B3LYP) and the Stevens-Bash-Kraus-Jason-Kundari basis set (SBKJC).

References

M. Bukała, P. Sankowski, R. Buczko, P. Kacman, Physical Review B 86, 085205 (2012) (DOI:10.1103/PhysRevB.86.085205).

S. Kumar, Z.H. Khan, M.M. Khan, M. Husain, Current Applied Physics 5, 561 (2005) (DOI:10.1016/j.cap.2004.07.001).

K. Ahn, K. Biswas, J. He, I. Chung, V. Dravidb, M. G. Kanatzidis, Energy & Environmental Science (2013) (DOI:10.1039/c3ee40482j).

M.S. Gordon, M.W. Schmidt, in Theory and Applications of Computational Chemistry, the first forty years, Chapter 41, eds. by C. E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria (Elsevier, Amsterdam, 2005) (DOI:10.1016/b978-044451719-7/50084-6).

G. Tan, X. Zhang, S. Hao, H. Chi, T. P. Bailey, X. Su, C. Uher, V. P. Dravid, C. Wolverton, M.G. Kanatzidis, ACS applied materials & interfaces 11, 9197 (2019) (DOI:10.1021/acsami.8b21524).

Y. Pei, A.D. LaLonde, N.A. Heinz, X. Shi, Sh. Iwanaga, H. Wang, L. Chen, G.J. Snyder, Advanced Materials 23(47), 5674 (2011) (DOI:10.1002/adma.201103153).

R. Minikayev, E. Dynowska, P. Dziawa, E. Kamińska, A. Szczerbakow, in VIII KSUPS 2009: Extended Abstracts / Synchrotron Radiation in Natural Science 8, 83 (2009).

R. Kuna, S. Adamiak, S. Petit, P. Baroni, K. Gas, R. Minikayev, A. Szczerbakow, J. Łażewski, W. Szuszkiewicz, Acta Physica Polonica A 130(5), 1245 (2016) (DOI:10.12693/APhysPolA.130.1245).

M. Szot, A. Szczerbakow, K. Dybko, L. Kowalczyk, E. Smajek, V. Domukhovski, E. Łusakowska, P. Dziawa, A. Mycielski, T. Story, M. Bukała, M. Galicka, P. Sankowski, R. Buczko, P. Kacman, Acta Physica Polonica A 116(5), 959 (2009) (DOI:10.12693/APhysPolA.116.959).

K.V. Rani, S.A. Mary, S.A. Raj, Asian Journal of Applied Sciences 7(8), 768 (2014) (DOI:10.3923/ajaps.2014.768.773).

L.I. Nykyruy, B.P. Naidych, O.M. Voznyak, T.O. Parashchuk, R.V. Ilnytskyi, Semiconductor Physics, Quantum Electronics & Optoelectronics 22(2), 156 (2019) (DOI:10.15407/spqeo22.02.156).

B.P. Naidych, Physics and Chemistry of Solid State 19(3), 254 (2018) (DOI:10.15330/pcss.19.3.254-257).

A.D. Becke, J. Chem. Phys. 98, 5648 (1993) (DOI:10.1063/1.464913).

H. Nakai, Chemical Physics Letters 363, 73 (2002) (DOI:10.1016/s0009-2614(02)01151-x).

C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 37, 785 (1988) (DOI:10.1103/PhysRevB.37.785).

C. Peng, L. Zeng, F. Huang, M. Zhong, S. Liang, X. Ran, L. Zhou, IOP Conf. Series: Materials Science and Engineering 772, 012064 (2020) (DOI:10.1088/1757-899X/772/1/012064).

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Published

2020-06-15

How to Cite

Naidych, B., & Kostyuk, O. (2020). The Substitution Effects on Structural and Electronic Parameters of PbTe–Based Solid Solutions: Array. Physics and Chemistry of Solid State, 21(2), 254–259. https://doi.org/10.15330/pcss.21.2.254-259

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