Ab initio Investigation of the Structure and Electronic Properties of Normal Spinel Fe2SiO4


  • Idris Muhammad Chiromawa Sule Lamido University Kafin-Hausa, Jigawa State. Nigeria
  • Amiruddin Shaari Universiti Teknologi Malaysia
  • Razif Razali Universiti Teknologi malaysia
  • Summanuwa Timothy Ahams Adamawa State University Mubi
  • Mikailu Abdullahi Sule Lamido University kafin-Hausa




Structural properties, Transparent conducting oxides, D FT, Coulomb parameter (U)


Transition metal spinel oxides have recently been predicted to create efficient transparent conducting oxides for optoelectronic devices. These compounds can be easily tuned by doping or defect to adapt their electronic or magnetic properties. However, their cation distribution is very complex and band structures are still subject to controversy. We propose a complete density functional theory investigation of fayalite (Fe2SiO4) spinel, using Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) in order to explain the electronic and structural properties of this material. A detailed study of their crystal structure and electronic structure is given and compared with experimental data. The lattice parameters calculated are in agreement with the lattice obtained experimentally. The band structure of Fe2SiO4 spinel without Coulomb parameter U shows that the bands close to Fermi energy appear to be a band metal, with four iron d-bands crossing the Fermi level, in spite of the fact that from the experiment it is found to be an insulator.


R.L. Vekariya, A. Dhar, P.K. Paul, S. Roy, An overview of engineered porous material for energy applications: a mini-review, Ionics (Kiel). 24 (2018) 1–17. doi:10.1007/s11581-017-2338-9.

K. Fleischer, E. Norton, D. Mullarkey, D. Caffrey, I. V Shvets, Quantifying the Performance of P-Type Transparent Conducting Oxides by Experimental Methods, Materials (Basel). 10 (2017) 1–14. doi:10.3390/ma10091019.

A.N. Banerjee, K.K. Chattopadhyay, Recent developments in the emerging field of crystalline p-type transparent conducting oxide thin films, Prog. Cryst. Growth Charact. Mater. 50 (2005) 52–105. doi:10.1016/j.pcrysgrow.2005.10.001.

R. Martins, S. Nandy, A.N. Banerjee, E. Fortunato, R. Martins, A Review on Cu2O and CuI-Based p-Type Semiconducting Transparent Oxide Materials : Promising Candidates for New Generation Oxide Based Electronics A Review on Cu 2 O and Cu I -Based p -Type Semiconducting Transparent Oxide Materials : Promising Candidates, (2013). doi:10.1166/rase.2013.1045.

A. Stadler, Transparent Conducting Oxides—An Up-To-Date Overview, Materials (Basel). 5 (2012) 661–683. doi:10.3390/ma5040661.

T.R. Paudel, A. Zakutayev, S. Lany, M. D’Avezac, A. Zunger, Doping rules and doping prototypes in A2BO4spinel oxides, Adv. Funct. Mater. 21 (2011) 4493–4501. doi:10.1002/adfm.201101469.

M.H. Sorour, H.A. Hani, M.M.H. El-sayed, A.A. Mostafa, H.F. Shaalan, Synthesis, Characterization and Performance Evaluation of Lithium Manganese Oxide for Lithium Adsorption, Egypt. J. Chem. 60 (2017) 697–710. doi:10.21608/ejchem.2017.4170.

N. Karar, S. Raj, F. Singh, R.E. Kroon, H. Cao, P. Lu, N. Cai, X. Zhang, Z. Yu, T. Gao, S. Wang, H. Lashgari, A. Boochani, A. Shekaari, S. Solaymani, E. Sartipi, R.T. Mendi, V. Dimitrova, J. Tate, Z.A. Tsegaye, Density Functional Theory Studies of Electronic and Optical Properties of ZnS Alloyed with Mn and Cr Zenebe Assefa Tsegaye, Appl. Surf. Sci. 352 (2016) 134–138. doi:10.1016/j.jmmm.2013.10.008.

M. Yousaf, Q. Mahmood, M. Hassan, M. Rashid, A. Laref, Ab Initio Study of Electronic, Magnetic, and Thermoelectric Response of ZTi2O4 (Z = Mg, Zn, and Cd) Through mBJ Potential, J. Supercond. Nov. Magn. 31 (2018) 3793–3801. doi:10.1007/s10948-018-4646-3.

L. Azzouz, M. Halit, A. Allal, S. Maabed, M. Bouchenafa, R. Ahmed, T. Seddik, A. Bouhemadou, R. Khenata, Structural, electronic, optical and elastic properties of layered rhombohedral compounds ALaSe 2 (A = K, Rb): Insights from an ab initio study, Int. J. Mod. Phys. B. 33 (2019) 1–22. doi:10.1142/S021797921950084X.

H. Liu, V. Avrutin, N. Izyumskaya, Ü. Özgr, H. Morkoç, Transparent conducting oxides for electrode applications in light emitting and absorbing devices, Superlattices Microstruct. 48 (2010) 458–484. doi:10.1016/j.spmi.2010.08.011.

Q. Williams, E. Knittle, R. Reichlin, S. Martin, R. Jeanloz, Structural and electronic properties of Fe 2 SiO 4 -fayalite at ultrahigh pressures: Amorphization and gap closure, J. Geophys. Res. 95 (1990) 21549. doi:10.1029/JB095iB13p21549.

C.Y. Zhang, X. Ben Wang, X.F. Zhao, X.R. Chen, Y. Yu, X.F. Tian, First-principles calculations of structure and elasticity of hydrous fayalite under high pressure, Chinese Phys. B. 26 (2017). doi:10.1088/1674-1056/26/12/126103.

Z. Wu, A. Mottana, A. Marcelli, C.R. Natoli, E. Paris, Theoretical analysis of X-ray absorption near-edge structure in forsterite, Mg2SiO4-Pbnm, and fayalite, Fe2SiO4-Pbnm, at room temperature and extreme conditions, Phys. Chem. Miner. 23 (1996) 193–204. doi:10.1007/BF00220730.

M. Cococcioni, A. Dal Corso, S. de Gironcoli, Structural, electronic, and magnetic properties of Fe2SiO4 fayalite: Comparison of LDA and GGA results, Phys. Rev. B. 67 (2003) 094106. doi:10.1103/PhysRevB.67.094106.

S. Stackhouse, L. Stixrude, B.B. Karki, Determination of the high-pressure properties of fayalite from first-principles calculations, Earth Planet. Sci. Lett. 289 (2010) 449–456. doi:10.1016/j.epsl.2009.11.033.

M. Belabbas, O. Arbouche, M. Zemouli, Y. Benallou, M. Benchehima, M. Ameri, Ab initio study of novel III–V nitride alloys B1-xTlxN for optoelectronic applications, Comput. Condens. Matter. 16 (2018) e00309. doi:10.1016/j.cocom.2018.e00309.

W. Setyawan, S. Curtarolo, High-throughput electronic band structure calculations: Challenges and tools, Comput. Mater. Sci. 49 (2010) 299–312. doi:10.1016/j.commatsci.2010.05.010.

A. Manzar, G. Murtaza, R. Khenata, S. Muhammad, Hayatullah, Electronic band profile and optical response of spinel MgIn 2O4 through modified becke - Johnson potential, Chinese Phys. Lett. 30 (2013). doi:10.1088/0256-307X/30/6/067401.

A. Marini, C. Hogan, M. Grüning, D. Varsano, yambo: An ab initio tool for excited state calculations, Comput. Phys. Commun. 180 (2009) 1392–1403. doi:10.1016/j.cpc.2009.02.003.

F.C. Zhang, H.W. Cui, X.X. Ruan, W.H. Zhang, First-principles study of structural and electronic properties of CdO, J. Chem. Pharm. Res. 6 (2014) 1658–1662. doi:10.1016/j.spmi.2014.09.014.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. De Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter. 21 (2009) 395502. doi:10.1088/0953-8984/21/39/395502.

J.P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77 (1996) 3865–3868. doi:10.1103/PhysRevLett.77.3865.

A. Dal Corso, Pseudopotentials periodic table: From H to Pu, Comput. Mater. Sci. 95 (2014) 337–350. doi:10.1016/j.commatsci.2014.07.043.

V.I. Anisimov, J. Zaanen, O.K. Andersen, Band theory and Mott insulators: Hubbard U instead of Stoner I, Phys. Rev. B. 44 (1991) 943–954. doi:10.1103/PhysRevB.44.943.

M.M. Obeid, Y. Mogulkoc, S.J. Edrees, Y.O. Ciftci, M.M. Shukur, M.M.H. Al-Marzooqee, Analysis of the structural, electronic, elastic and thermodynamic properties of CuAl2X4(X = O, S) spinel structure, Mater. Res. Bull. 108 (2018) 255–265. doi:10.1016/j.materresbull.2018.09.013.

M. Stoica, C. S Lo, P-type zinc oxide spinels: application to transparent conductors and spintronics, New J. Phys. 16 (2014) 055011. doi:10.1088/1367-2630/16/5/055011.

H. Sadouki, A. Belkadi, Y. Zaoui, L. Beldi, B. Bouhafs, S. Méçabih, B. Abbar, Ab-initio prediction of half-metallicity in Lithium chalcogenides compounds LiX (X=S, Se and Te) in zinc-blende and wurtzite structures, Comput. Condens. Matter. 16 (2018). doi:10.1016/j.cocom.2018.e00318.

S.Z. Karazhanov, P. Ravindran, Ab Initio Study Of Double Oxides ZnX2O4 (X=Al, Ga, In) Having Spinel Structure, J. Am. Ceram. Soc. 93 (2010) 3335–3341. doi:10.1111/j.1551-2916.2010.03864.x.

S.H.G.; K. Langer, Single crystal spectra of olivines in the range 40,000-5,000 cm−1 at pressures up to 200 kbar, Am. Mineral. 67 (1982) 343–348.