Abstract
The work presented in this manuscript is a study of structural, magnetic, and optoelectronic properties of CuMnSe2-chalcopyrite by FP-(L)APW + lo method using semilocal and hybrid functional. Structural properties such as cell parameters, bulk modulus, and its pressure derivative, as well as the cohesive energy and total energy of the unit cell were determined for the three magnetic phases (AFM, FM, and NM) from which it has been found that CuMnSe2-chalcopyrite is ferromagnetic. The studied elastic properties confirm the mechanical stability of CuMnSe2 in its chalcopyrite structure. Electronic properties, such as the band gap energy, density of states, and charge density, and magnetic properties, such as Hubbard term estimation, magnetic moment, and polarization of the CuMnSe2, have been predicted by several methods (GGA-PBEsol + U eff, GGA-PBEsol_(mBJ) + U eff, and hybrid functional). Optical properties such as the analysis of the dielectric function and the prediction of the refractive index and birefringence variations were also studied.
Similar content being viewed by others
References
Huang, H.M., Luo, S.J., Yao, K.L.: J. Supercond. Nov. Magn. 27, 257–261 (2014)
Asubar, J.T., et al.: J. Cryst. Growth 311, 929–932 (2009)
Tao, H., Dongwei, L.: Biotechnol. Rep. 4, 107–119 (2014)
Kumar, V., et al.: Comput. Mater. Sci. 87, 227–231 (2014)
Abou-Ras, D., et al.: Thin Solid Films (2017), https://doi.org/10.1016/j.tsf.2017.01.005
Kamatani, T., Akai, H.: J. Supercond. Incorpor. Novel Magn. 16, 1 (2003)
Lyubutin, I.S., et al.: Acta Mater. 61, 3956–3962 (2013)
Kocak, B., Ciftci, Y.O.: J. Alloys Compd. 705, 211–217 (2017)
Xiao, J., et al.: Comput. Mater. Sci. 117, 472–477 (2016)
Krc, J., et al.: Thin Solid Films (2016) https://doi.org/10.1016/j.tsf.2016.08.056
Tablero, C.: Chem. Phys. Lett. 499, 75–78 (2010)
Sibghat-ullah, et al.: Mater. Sci. Semicond. Process. 26, 79–86 (2014)
Hasanli, S.M., et al.: Semiconductors 48, 417–422 (2014)
Zhao, Y.-J., Freeman, A.J.: J. Magn. Magn. Mater. 246, 145–150 (2002)
Delgado, G.E., Villegas, J.L., Silva, P., Sagredoc, V.: Chalcogenide Lett. 6, 293–298 (2009)
Madsen, G.K.H., Blaha, P., Schwarz, K., Sjöstedt, E., Nordström, L.: Phys. Rev. B 64, 195134 (2001)
Schwarz, K., Blaha, P., Madsen, G.K.H.: Comput. Phys. Commun. 147, 71 (2002)
Blaha, P., Schwarz, K., Madsen, G., Kvasnicka, D., Luitz, J.: WIEN2k, an augmented plane wave + local orbitals program for calculating crystal properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2001. ISBN 3-9501031-1-2
Blaha, P., Schwarz, K., Sorantin, P., Trickey, S.K.: Comput. Phys. Commun. 59, 339 (1990)
Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)
Perdew, J.P., Ruzsinszky, A., Csonka, G.I., Vydrov, O.A., Scuseria, G.E., Constantin, L.A., Zhou, X., Burke, K.: Phys. Rev. Lett. 100, 136406 (2008)
Tran, F., Blaha, P.: Phys. Rev. Lett. 102, 226401(1)–226401(4) (2009)
Koller, D., Blaha, P., Tran, F.: J. Phys.: Condens. Matter 25, 435503 (2013)
Tran, F., Blaha, P., Betzinger, M., Blügel, S.: Phys. Rev. B 91, 165121 (2015)
Khan, W., Betzler, S., Sipr, O., Ciston, J., Blaha, P., Scheu, C., Minar, J.: J. Phys. Chem. C 120(41), 23329–23338 (2016)
Blochl, P., Jepsen, O., Andersen, O.K.: Phys. Rev. B 49, 16223 (1994)
Csonka, G.I., Perdew, J.P., et al.: Phys. Rev. B 79, 155107 (2009)
Sahli, B., et al.: J. Alloys Compd. 635, 163–172 (2015)
Murnaghan, F.D.: Prot. Natl. Acad. Sci. USA. 30, 244 (1944)
Yakoubi, A., et al.: Results Phys. 2, 58–65 (2012)
Wei, S.-H., Zunger, A.: Phys. Rev. B 35, 2340 (1987)
Kerroum, D., et al.: Optik 139, 315–327 (2017)
Wallace, D.C.: Thermodynamics of Crystals. Willey, New York (1972)
Manjon, F.J., Tiginyanu, I., Ursaki, V. (eds.): Pressure-induced phase transitions in AB2X4 chalcogenide compounds. Springer Series in Materials Science, Berlin (189)
Singh, P., Sharma, S., Kumari, S., et al.: Semiconductors 51, 679 (2017)
Reshak, A.H., Jamal, M.: Int. J. Electrochem. Sci. 8 (2013)
IRelast package provided by Jamal M. as a part of the commercial Code Wien2k, http://www.wien2k.at/ (2016)
Wróbel, J., et al.: J. Alloys Compd. 512, 296–310 (2012)
Bouafia, H., et al.: Comput. Mater. Sci. 75, 1–8 (2013)
Voigt, W.: Lehrbuch der Kristallphysik. Teubner, Leipzig (1928)
Shein, I.R., Ivanovskii, A.L.: Scr. Mater. 59, 1099 (2008)
Reuss, A., Angew, Z.: Math. Mech. 8, 55 (1929)
Hill, R.: Proc. Phys. Soc. London A 65, 349 (1952)
Sharma, S., et al.: Comput. Mater. Sci. 86, 108–117 (2014)
Rahman, M.A., et al.: Comput. Cond. Matter 9, 19–26 (2016)
Pugh, S.F.: Philo. Mag. 45, 823 (1954)
Dudarev, S.L., Botton, G.A., Savrasov, S.Y., Humphreys, C.J., Sutton, A.P.: Phys. Rev. B 57, 1505 (1998)
Anisimov, V.I., Zaanen, J., Andersen, O.K.: Phys. Rev. B 44, 943 (1991)
Anisimov, V.I., Aryasetiawan, F., Lichtenstein, A.I.: J. Phys.: Condens. Matter 9, 767 (1997)
Tran, F., Blaha, P., Schwarz, K.: Phys. Rev. B 74, 155108 (2006)
Amine, M.E., Monir, et al.: J. Magn. Magn. Mater. 374, 50–60 (2015)
Madsen, G.K.H., Novák, P.: Europhys. Lett. 69, 777 (2005)
Anisimov, V.I., Gunnarsson, O.: Phys. Rev. B 43, 7570 (1991)
Spiel, C., Blaha, P., Schwarz, K.: Phys. Rev. B 79, 115123 (2009)
Dufek, P., Blaha, P., Schwarz, K.: Phys. Rev. B 50, 7279 (1994)
Engel, E., Vosko, S.H.: Phys. Rev. B 47, 13164 (1993)
Fahy, S., Chang, K.J., Louis, S.G., Cohen, M.L.: Phys. Rev. B 35, 7840 (1989)
Picozzi, S., et al.: Phys. Rev. B 66, 205206 (2002)
Thangavel, R., et al.: Physica B 403, 2768–2772 (2008)
Hamri, B., et al.: Comput. Cond. Matter 3, 14–20 (2015)
Coey, J.M., Chien, C.: MRS Bull. 28, 720 (2003)
Pickett, WE., Eschrig, H.: J. Phys.: Condens. Matter 19, 315203 (2007)
Pauling, L.: The nature of chemical bond. Cornell University Press, Ithaca (1960)
Smith, N.V.: Phys. Rev. B 3, 1862 (1971)
Ehrenreich, H., Philips, H.R.: Phys. Rev. 128, 1622 (1962)
Wooten, F.: Optical Properties of Solids. Academic, New York (1972)
Reshak, A.H., Auluck, S., Kityk, I.V.: J. Solid State Chem. 181, 789 (2008)
Acknowledgments
The author H. Bouafia kindly acknowledges Mr. Kamel Hassaine for his help and support.
Author information
Authors and Affiliations
Corresponding authors
Rights and permissions
About this article
Cite this article
Djebour, B., Bouafia, H., Sahli, B. et al. Structural, Magnetic, and Optoelectronic Properties of CuMnSe2-Chalcopyrite: DFT + U and Hybrid Functional Investigation. J Supercond Nov Magn 31, 1881–1893 (2018). https://doi.org/10.1007/s10948-017-4386-9
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10948-017-4386-9