[PDF]     https://doi.org/10.3952/physics.2026.66.3.5

Open access article / Atviros prieigos straipsnis
Lith. J. Phys. 66, 185–200 (2026)
 

FIRST-PRINCIPLES INVESTIGATION OF THE STRUCTURAL, ELECTRONIC, MAGNETIC AND OPTICAL PROPERTIES OF MAGNETIC SEMICONDUCTING ALLOYS Zn1–xNixO IN THE ZINC-BLENDE, ROCKSALT AND WURTZITE PHASES
Fethi Redjema, Kouider Soulehb, Hadj Mouloudjc, Brahim Lagound, Hamza Lidjicia, Smail Djailie, Ali Amorf, and Tahar Smainf
aLaboratoire de matériaux pour Application et Valorisation des Enérgies Renouvelables (LMAVER), Université Amar Telidji, Bp37G 03000 Laghouat, Algeria
bLaboratoire d’étude et développement des Matériaux Semi-conducteur et Diélectriques (LEDMaScD), Université Amar Telidji, Bp37G 03000 Laghouat, Algeria
cLaboratoire de Physique des Particules et Physique Statistique, Ecole Normale Superieure-Kouba, P.O. Box 92, Vieux-Kouba, 16050 Algiers, Algeria
dMaterials Physics and Chemistry Laboratory, Amar Telidji University, Laghouat, Algeria
eDepartment of Physics, High Teacher’s School-Laghouat, 03000, Algeria
fFaculty of Exact Sciences, Department of Physics, Ziane Achour University, Djelfa, Algeria
Email: f.redjem@lagh-univ.dz

Received 2 November 2025; revised 13 June 2026; accepted 16 June 2026

In this study, using spin-polarized density functional theory (DFT) calculations, a detailed investigation is conducted into the structural, electronic, magnetic and optical properties of Zn1–xNixO ternary alloys in the wurtzite, zinc-blende and rocksalt crystal phases. The calculated lattice parameters show a a slight nonlinear variation with Ni concentration, indicating a minor deviation from Vegard’s law in the intermediate composition range. Electronic structure calculations reveal that all investigated alloys preserve their semiconducting nature throughout the entire composition range, although both the type and value of the band gap depend strongly on the crystal phase and Ni content. Charge density analysis suggests that pure ZnO exhibits a partially covalent bonding character, that gradually weakens as the concentration of Ni increases. The magnetic results show that NiO possesses a total magnetic moment of 4 μB per unit cell in the wurtzite phase and 2 μB per unit cell in the zinc-blende and rocksalt phases. Optical investigations indicate that both alloying and phase transitions significantly modify the optical response of the material. Notably, the alloys exhibit a strong absorption over a broad photon energy range, with the rocksalt phase showing the highest absorption. The static refractive indices for various compositions and crystal structures are also reported.
Keywords: structural properties, electronic structure, magnetism, optical spectra, Zn1–xNixO alloys, ab initio calculations


MAGNETINIŲ PUSLAIDININKINIŲ LYDINIŲ Zn1–xxNixO SFALERITO, AKMENS DRUSKOS IR VURCITO FAZĖSE STRUKTŪRINIŲ, ELEKTRONINIŲ, MAGNETINIŲ IR OPTINIŲ SAVYBIŲ AB INITIO TYRIMAS
  Fethi Redjema, Kouider Soulehb, Hadj Mouloudjc, Brahim Lagound, Hamza Lidjicia, Smail Djailie, Ali Amorf, Tahar Smainf
aAmaro Telidžio universiteto Medžiagų laboratorija atsinaujinančiosios energijos taikymui ir plėtrai, Laguatas, Alžyras
bAmaro Telidžio universiteto Puslaidininkinių ir dielektrinių medžiagų tyrimo ir kūrimo laboratorija, Laguatas, Alžyras
cKoubos aukštesniosios normaliosios mokyklos Dalelių fizikos ir statistinės fizikos laboratorija, Alžyras, Alžyras
dAmaro Telidžio universiteto Medžiagų fizikos ir chemijos laboratorija, Laguatas, Alžyras
eLaguato mokytojų rengimo mokyklos Fizikos fakultetas, Laguatas, Alžyras
fZiano Ašuaro universiteto Fizikos katedra, Dželfa, Alžyras


References / Nuorodos

[1] S. Adachi, Handbook on Physical Properties of Semiconductors, Vol. 3, 3rd ed. (Springer, US, 2004)
[2] L. Hannachi and N. Bouarissa, Electronic structure and optical properties of CdSexTe1-x mixed crystals, Superlattices Microstruct. 44(6), 794–801 (2008),
https://doi.org/10.1016/j.spmi.2008.09.013
[3] A. Gueddim, S. Zerroug, and N. Bouarissa, Optical characteristics of ZnTe1-xOx alloys from first-principles calculations, J. Lumin. 135, 243–247 (2013),
https://doi.org/10.1016/j.jlumin.2012.10.004
[4] D. J. Smith, Atomic-scale characterization of II–VI compound semiconductors, J. Electron. Mater. 42, 3168–3174 (2013),
https://doi.org/10.1007/s11664-013-2701-1
[5] V. Tomashyk, P. Feychuk, and L. Shcherbak, Ternary Alloys Based on II–VI Semiconductor Compounds (CRC Press Taylor & Francis Group, Boca Raton, 2014),
https://doi.org/10.1201/b15302
[6] M. Isshiki and J. Wang, in: Springer Handbook of Electronic and Photonic Materials, eds. S. Kasap and P. Capper (Springer, Cham, 2007) pp. 1–18
[7] K. Kassali and N. Bouarissa, Composition and temperature dependence of electron band structure in ZnSe1-xSx, Mater. Chem. Phys. 76(3), 255–261 (2002),
https://doi.org/10.1016/S0254-0584(01)00546-6
[8] H. von Wenckstern, H. Schmidt, M. Brandt, A. Lajn, R. Pickenhain, M. Lorenz, M. Grundmann, D.M. Hofmann, A. Polity, and B.K. Meyer, Anionic and cationic substitution in ZnO, Prog. Solid State Chem. 37(2–3), 153–172 (2009),
https://doi.org/10.1016/j.progsolidstchem.2009.11.008
[9] Ü. Özgür, Y.I. Alivov, C. Liu, A. Teke, M.A. Reshchikov, S. Doğan, V. Avrutin, S.-J. Cho, and H. Morkoç, A comprehensive review of ZnO materials and devices, J. Appl. Phys. 98, 041301 (2005),
https://doi.org/10.1063/1.1992666
[10] B. Bieniek, Ultra Thin ZnO on Metal Substrates: An ab initio Study, Ph.D Thesis (Technische Universitaet Berlin, Germany, 2016)
[11] S. Saib and N. Bouarissa, Structural parameters and transition pressures of ZnO: ab‐initio calculations, Phys. Status Solidi B 244(3), 1063–1069 (2007),
https://doi.org/10.1002/pssb.200642441
[12] T. Dietl, H. Ohno, F. Matsukura, J. Cibert, and D. Ferrand, Zener model description of ferromagnetism in zinc-blende magnetic semiconductors, Science 287(5455), 1019–1022 (2000),
https://doi.org/10.1126/science.287.5455.1019
[13] B.U. Haq, R. Ahmed, A. Afaq, A. Shaari, and M. Zarshenas, Structural and electronic properties of Ni-doped ZnO in zinc-blende phase: A DFT investigations, AIP Conf. Proc. 1482, 54–57 (2012),
https://doi.org/10.1063/1.4757437
[14] B.B. Li, X.Q. Xiu, R. Zhang, Z.K. Tao, L. Chen, Z.L. Xie, and Z. Xie, Study of structure and magnetic properties of Ni-doped ZnO-based DMSs, Mater. Sci. Semicond. Process. 9(1–3), 141–145 (2006),
https://doi.org/10.1016/j.mssp.2006.01.074
[15] T. Dietl, H. Ohno, and F. Matsukura, Hole-mediated ferromagnetism in tetrahedrally coordinated semiconductors, Phys. Rev. B 63(19), 195205 (2001),
https://doi.org/10.1103/PhysRevB.63.195205
[16] A. Dinia, J.P. Ayoub, G. Schmerber, E. Beaurepaire, D. Muller, and J.J. Grob, Effect of ion irradiation on the structural and the magnetic properties of Zn0.75Co0.25O magnetic semiconductors, Phys. Lett. A 333(1–2), 152–156 (2004),
https://doi.org/10.1016/j.physleta.2004.10.027
[17] T. Wakano, N. Fujimura, Y. Morinaga, N. Abe, A. Ashida, and T. Ito, Magnetic and magnetotransport properties of ZnO: Ni films, Physica E 10(1–3), 260–264 (2001),
https://doi.org/10.1016/S1386-9477(01)00095-9
[18] S.W. Jung, W.I. Park, G.C. Yi, and M.Y. Kim, Fabrication and controlled magnetic properties of Ni/ZnO nanorod heterostructures, Adv. Mater. 15(16), 1358–1361 (2003),
https://doi.org/10.1002/adma.200305172
[19] J.B. Cui and U.J. Gibson, Electrodeposition and room temperature ferromagnetic anisotropy of Co and Ni-doped ZnO nanowire arrays, Appl. Phys. Lett. 87(13), 133108 (2005),
https://doi.org/10.1063/1.2058222
[20] M. Venkatesan, C.B. Fitzgerald, J.G. Lunney, and J.M.D. Coey, Anisotropic ferromagnetism in substituted zinc oxide, Phys. Rev. Lett. 93(17), 177206 (2004),
https://doi.org/10.1103/PhysRevLett.93.177206
[21] B.B. Li, X.Q. Xiu, R. Zhang, Z.K. Tao, L. Chen, Z.L. Xie, and Z. Xie, Study of structure and magnetic properties of Ni-doped ZnO-based DMSs, Mater. Sci. Semicond. Process. 9(1–3), 141–145 (2006),
https://doi.org/10.1016/j.mssp.2006.01.074
[22] D.L. Hou, R.B. Zhao, Y.Y. Wei, C.M. Zhen, C.F. Pan, and G.D. Tang, Room temperature ferromagnetism in Ni-doped ZnO films, Curr. Appl. Phys. 10(1), 124–128 (2010),
https://doi.org/10.1016/j.cap.2009.05.007
[23] B. Pandey, S. Ghosh, P. Srivastava, D.K. Avasthi, D. Kabiraj, and J.C. Pivin, Synthesis and characterization of Ni-doped ZnO: A transparent magnetic semiconductor, J. Magn. Magn. Mater. 320(24), 3347–3351 (2008),
https://doi.org/10.1016/j.jmmm.2008.07.018
[24] C.J. Cong, J.H. Hong, Q.Y. Liu, L. Liao, and K.L. Zhang, Synthesis, structure and ferromagnetic properties of Ni-doped ZnO nanoparticles, Solid State Commun. 138(10–11), 511–515 (2006),
https://doi.org/10.1016/j.ssc.2006.04.020
[25] G. Pei, C. Xia, S. Cao, J. Zhang, F. Wu, and J. Xu, Synthesis and magnetic properties of Ni-doped zinc oxide powders, J. Magn. Magn. Mater. 302(2), 340–342 (2006),
https://doi.org/10.1016/j.jmmm.2005.09.029
[26] T. Li, H. Qiu, P. Wu, M. Wang, and R. Ma, Characteristics of Ni-doped ZnO: Al films grown on glass by direct current magnetron co-sputtering, Thin Solid Films 515(7–8), 3905–3909 (2007),
https://doi.org/10.1016/j.tsf.2006.11.019
[27] G. Gu, G. Xiang, J. Luo, H. Ren, M. Lan, D. He, and X. Zhang, Magnetism in transition-metal-doped ZnO: A first-principles study, J. Appl. Phys. 112(2), 023913 (2012),
https://doi.org/10.1063/1.4739450
[28] Z. Jin, T. Fukumura, M. Kawasaki, K. Ando, H. Saito, T. Sekiguchi, and H. Koinuma, High throughput fabrication of transition-metal-doped epitaxial ZnO thin films: A series of oxide-diluted magnetic semiconductors and their properties, Appl. Phys. Lett. 78(24), 3824–3826 (2001),
https://doi.org/10.1063/1.1377856
[29] Z. Yin, N. Chen, F. Yang, S. Song, C. Chai, J. Zhong, and K. Ibrahim, Structural, magnetic properties and photoemission study of Ni-doped ZnO, Solid State Commun. 135(7), 430–433 (2005),
https://doi.org/10.1016/j.ssc.2005.05.024
[30] G. Pei, C. Xia, B. Wu, T. Wang, L. Zhang, Y. Dong, and J. Xu, Studies of magnetic interactions in Ni-doped ZnO from first-principles calculations, Comput. Mater. Sci. 43(3), 489–494 (2008),
https://doi.org/10.1016/j.commatsci.2007.12.012
[31] B.B. Straumal, A.A. Myatiev, P.B. Straumal, A.A. Mazilkin, S.G. Protasova, E. Goering, and B. Baretzky, Grain boundary layers in nanocrystalline ferromagnetic zinc oxide, JETP Lett. 92(6), 396–400 (2010),
https://doi.org/10.1134/S0021364010180074
[32] P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136(3B), B864–B871 (1964),
https://doi.org/10.1103/PhysRev.136.B864
[33] W. Kohn and L.J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140(4A), A1133–A1138 (1965),
https://doi.org/10.1103/PhysRev.140.A1133
[34] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria, 2008)
[35] F. Tran and P. Blaha, Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential, Phys. Rev. Lett. 102(22), 226401 (2009),
https://doi.org/10.1103/PhysRevLett.102.226401
[36] H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13(12), 5188–5192 (1976),
https://doi.org/10.1103/PhysRevB.13.5188
[37] J.D. Pack and H.J. Monkhorst, 'Special points for Brillouin-zone integrations' – A reply, Phys. Rev. B 16(4), 1748–1749 (1977),
https://doi.org/10.1103/PhysRevB.16.1748
[38] F. Birch, Finite elastic strain of cubic crystals, J. Geophys. Res. 57, 227 (1952),
https://doi.org/10.1029/JZ057i002p00227
[39] Z. Wu and R.E. Cohen, More accurate generalized gradient approximation for solids, Phys. Rev. B 73(23), 235116 (2006),
https://doi.org/10.1103/PhysRevB.73.235116
[40] B. U. Haq, A. Afaq, R. Ahmed, and S. Naseem, Structural, electronic, and magnetic properties of Co-doped ZnO, Chin. Phys. B 21(9), 097101 (2012),
https://doi.org/10.1088/1674-1056/21/9/097101
[41] B.U. Haq, R. Ahmed, G. Abdellatif, A. Shaari, F.K. Butt, M.B. Kanoun, and S. Goumri-Said, Dominant ferromagnetic coupling over antiferromagnetic in Ni doped ZnO: First-principles calculations, Front. Phys. 11, 1–7 (2016),
https://doi.org/10.1007/s11467-015-0542-5
[42] Ü. Özgür, Y.I. Alivov, C. Liu, A. Teke, M.A. Reshchikov, S. Doğan, V. Avrutin, S.-J. Cho, and H. Morkoç, A comprehensive review of ZnO materials and devices, J. Appl. Phys. 98, 041301 (2005),
https://doi.org/10.1063/1.1992666
[43] H. Benzerouk, F. Chouit, M. Mekhnache, L.S. Hamideche, and A. Drici, An experimental and theoretical study of nickel oxide (NiO) using the spraying method (CSP) and DFT calculations, Mater. Sci. Eng. B 303, 117323 (2024),
https://doi.org/10.1016/j.mseb.2024.117323
[44] S. Adachi, Properties of Group-IV, III–V, and II–VI Semiconductors (Wiley, Chichester, 2005),
https://doi.org/10.1002/0470090340
[45] L. Vegard, The constitution of the mixed crystals and the filling of space of the atoms, Z. Phys. 5, 17–26 (1921),
https://doi.org/10.1007/BF01349680
[46] J. P. Dismukes, L. Ekstrom, and R.J. Paff, Lattice parameter and density in germanium–silicon alloys, J. Phys. Chem. 68(10), 3021–3027 (1964),
https://doi.org/10.1021/j100792a049
[47] M. Laradji, D.P. Landau, and B. Dünweg, Structural properties of Si1-xGex alloys: A Monte Carlo simulation with the Stillinger-Weber potential, Phys. Rev. B 51(8), 4894–4904 (1995),
https://doi.org/10.1103/PhysRevB.51.4894
[48] N. Bouarissa, Positron states in Si1-xGex alloys: deviation from Vegard's Law, Mod. Phys. Lett. B 16(08), 275–283 (2002),
https://doi.org/10.1142/S0217984902003750
[49] Z. Charifi and N. Bouarissa, The effect of the violation of Vegard's law on the optical bowing in Si1-xGex alloys, Phys. Lett. A 234(6), 493–497 (1997),
https://doi.org/10.1016/S0375-9601(97)00575-6
[50] B. Jobst, D. Hommel, U. Lunz, T. Gerhard, and G. Landwehr, E0 band‐gap energy and lattice constant of ternary Zn1-xMgxSe as functions of composition, Appl. Phys. Lett. 69(1), 97–99 (1996),
https://doi.org/10.1063/1.118132
[51] S. Zerroug, A. Gueddim, M.A. Khan, and N. Bouarissa, Ab initio study of structural parameters and optical properties of ZnTe1-xOx, Superlattices Microstruct. 53, 155–162 (2013),
https://doi.org/10.1016/j.spmi.2012.09.015
[52] K. Souleh, A. Amor, H. Ledjici, B. Lagoun, M. Boucenna, and N. Bouarissa, Structural parameters and optical spectra of Zn1-xCoxO ternary alloys with zinc-blende, rocksalt and wurtzite phases, Optik 224, 165732 (2020),
https://doi.org/10.1016/j.ijleo.2020.165732
[53] S. Zerroug, F. Ali Sahraoui, and N. Bouarissa, Ab initio calculations of yttrium nitride: structural and electronic properties, Appl. Phys. A 97, 345–350 (2009),
https://doi.org/10.1007/s00339-009-5243-x
[54] F. Benmakhlouf, A. Bechiri, and N. Bouarissa, Zinc-blende ZnS under pressure: predicted electronic properties, Solid-State Electron. 47(8), 1335–1338 (2003),
https://doi.org/10.1016/S0038-1101(03)00009-1
[55] K. Kassali and N. Bouarissa, Effect of nitrogen concentration on electronic energy bands of Ga1-xInxNyAs1-y alloys, Microelectron. Eng. 54(3–4), 277–286 (2000),
https://doi.org/10.1016/S0167-9317(00)00409-3
[56] N. Bouarissa, Electron and positron energy levels and deformation potentials in group‐III nitrides, Phys. Status Solidi B 231(2), 391–402 (2002),
https://doi.org/10.1002/1521-3951(200206)231:2<391::AID-PSSB391>3.0.CO;2-J
[57] K. Souleh, T. Smain, H. Lidjici, B. Lagoun, M. Boucenna, and N. Bouarissa, Electronic structure and magnetization of Zn1-xCoxO ternary alloys with zinc-blende, rocksalt and wurtzite phases, Opt. Quantum Electron. 53(8), 432 (2021),
https://doi.org/10.1007/s11082-021-02985-x
[58] S.K. Neogi, R. Karmakar, A.K. Misra, A. Banerjee, D. Das, and S. Bandyopadhyay, Physical properties of antiferromagnetic Mn doped ZnO samples: Role of impurity phase, J. Magn. Magn. Mater. 346, 130–137 (2013),
https://doi.org/10.1016/j.jmmm.2013.07.029
[59] H. Algarni, A. Gueddim, N. Bouarissa, M.A. Khan, and H. Ziani, Crystal structure and electronic properties of wurtzite MgxZn1-xO: Ab initio study, Results Phys. 15, 102694 (2019),
https://doi.org/10.1016/j.rinp.2019.102694
[60] S. Zerroug, F. Ali Sahraoui, and N. Bouarissa, Structural parameters and pressure coefficients for CdSxTe1-x: FP-LAPW calculations, Eur. Phys. J. B 57, 9–14 (2007),
https://doi.org/10.1140/epjb/e2007-00157-8
[61] J.P. Walter and M.L. Cohen, Electronic charge densities in semiconductors, Phys. Rev. Lett. 26(1), 17–20 (1971),
https://doi.org/10.1103/PhysRevLett.26.17
[62] N. Bouarissa, Electron valence charge densities in Hg1-xCdxTe mixed crystals, Infrared Phys. Technol. 39(5), 265–270 (1998),
https://doi.org/10.1016/S1350-4495(98)00012-7
[63] S.L. Richardson, M.L. Cohen, S.G. Louie, and J.R. Chelikowsky, Electron charge densities at conduction-band edges of semiconductors, Phys. Rev. B 33(2), 1177–1180 (1986),
https://doi.org/10.1103/PhysRevB.33.1177
[64] N. Bouarissa and F. Annane, Electronic properties and elastic constants of the ordered Ge1-xSnx alloys, Mater. Sci. Eng. B 95(2), 100–106 (2002),
https://doi.org/10.1016/S0921-5107(02)00203-9
[65] M.A. Khan and N. Bouarissa, Optical and energy-loss spectra of ZnS from ab initio molecular dynamics simulation: temperature effect, Optik 124(21), 5095–5098 (2013),
https://doi.org/10.1016/j.ijleo.2013.03.035
[66] N. Bouarissa, The effect of hydrostatic pressure on the electronic and optical properties of InP, Solid State Electron. 44(12), 2193–2198 (2000),
https://doi.org/10.1016/S0038-1101(00)00147-7
[67] S. Adachi, Properties of Semiconductor Alloys: Group-IV, III–V and II–VI Semiconductors (John Wiley & Sons, Chichester, 2009),
https://doi.org/10.1002/9780470744383
[68] K.I. Suzuki and S. Adachi, Optical constants of CdxZn1-xSe ternary alloys, J. Appl. Phys. 83(2), 1018–1022 (1998),
https://doi.org/10.1063/1.366791
[69] N. Bouarissa, Energy gaps and refractive indices of AlxGa1-xAs, Mater. Chem. Phys. 72(3), 387–394 (2001),
https://doi.org/10.1016/S0254-0584(01)00304-2
[70] M. Boucenna and N. Bouarissa, Refractive index and dielectric constants of GaxIn1-xP: Disorder effect, Optik 125(22), 6611–6615 (2014),
https://doi.org/10.1016/j.ijleo.2014.08.112
[71] N.M. Ravindra, P. Ganapathy, and J. Choi, Energy gap–refractive index relations in semiconductors – An overview, Infrared Phys. Technol. 50(1), 21–29 (2007),
https://doi.org/10.1016/j.infrared.2006.04.001
[72] N. Bouarissa, Pressure dependence of refractive index, dielectric constants and optical phonon frequencies of indium arsenide, Optik 138, 263–268 (2017),
https://doi.org/10.1016/j.ijleo.2017.03.082
[73] P.Y. Yu and M. Cardona, Fundamentals of Semiconductors, Physics and Materials Properties (Springer-Verlag, Berlin, 1996)
[74] A. Gueddim, S. Zerroug, and N. Bouarissa, Optical characteristics of ZnTe1-xOx alloys from first-principles calculations, J. Lumin. 135, 243–247 (2013),
https://doi.org/10.1016/j.jlumin.2012.10.004