Opto-electronic properties of rutile SnO2 and orthorhombic SnS and SnSe compounds Z Nabi, A Kellou, S Mecabih, A Khalfi, N Benosman Materials Science and Engineering: B 98 (2), 104-115, 2003 | 96 | 2003 |

Structural stability and magnetic properties in Co, Ni; Cr) Heusler alloys from quantum mechanical calculations A Kellou, NE Fenineche, T Grosdidier, H Aourag, C Coddet Journal of applied physics 94 (5), 3292-3298, 2003 | 86 | 2003 |

Energetics and electronic properties of vacancies, anti-sites, and atomic defects (B, C, and N) in B2-FeAl alloys A Kellou, HI Feraoun, T Grosdidier, C Coddet, H Aourag Acta materialia 52 (11), 3263-3271, 2004 | 58 | 2004 |

First-principles study of the ferroelectric Aurivillius phase BiWO H Djani, E Bousquet, A Kellou, P Ghosez Physical Review B 86 (5), 054107, 2012 | 55 | 2012 |

Atomistic study of structural, elastic, electronic and thermal properties of perovskites Ba (Ti, Zr, Nb) O3 N Iles, A Kellou, KD Khodja, B Amrani, F Lemoigno, D Bourbie, H Aourag Computational materials science 39 (4), 896-902, 2007 | 48 | 2007 |

Theoretical study of structural, electronic, and thermal properties of Cr2 (Zr, Nb) Laves alloys A Kellou, T Grosdidier, C Coddet, H Aourag Acta materialia 53 (5), 1459-1466, 2005 | 47 | 2005 |

Theoretical study of structural, electronic, and thermal properties of Cr2 (Zr, Nb) Laves alloys A Kellou, T Grosdidier, C Coddet, H Aourag Acta materialia 53 (5), 1459-1466, 2005 | 47 | 2005 |

Atomistic study of magnetism effect on structural stability in Fe_{3}Al and Fe_{3}AlX (X = H, B, C, N, O) alloysA Kellou, T Grosdidier, JM Raulot, H Aourag physica status solidi (b) 245 (4), 750-755, 2008 | 33 | 2008 |

Comparative behavior of vacancy and C, B, N, O atoms single defect on hardening the B2-FeAl structure: An atomistic study A Kellou, T Grosdidier, H Aourag Intermetallics 14 (2), 142-148, 2006 | 30 | 2006 |

Ab initio calculations and experimental studies of site substitution of ternary elements in WC T Sahraoui, A Kellou, HI Faraoun, N Fenineche, H Aourag, C Coddet Materials Science and Engineering: B 107 (1), 1-7, 2004 | 30 | 2004 |

Adsorption isotherms of H2 on defected graphene: DFT and Monte Carlo studies M Gallouze, A Kellou, M Drir International Journal of Hydrogen Energy 41 (12), 5522-5530, 2016 | 28 | 2016 |

Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces A Kellou, Z Nabi, A Tadjer, N Amrane, N Fenineche, H Aourag physica status solidi (b) 239 (2), 389-398, 2003 | 20 | 2003 |

Electronic and magnetic properties of adsorbed H2 on graphene with atomic defects: Ab initio study M Gallouze, A Kellou, M Drir Physica E: Low-dimensional Systems and Nanostructures 52, 127-135, 2013 | 18 | 2013 |

Surface structure and polarization of cubic and tetragonal BaTiO3: An ab initio study N Iles, KD Khodja, A Kellou, P Aubert Computational materials science 87, 123-128, 2014 | 17 | 2014 |

DFT calculations of structural, magnetic and thermal properties of C15, C14 and C36 Laves phases in Fe-Nb-Zr L Rabahi, B Alili, D Bradai, T Grosdidier, A Kellou Intermetallics 83, 92-100, 2017 | 16 | 2017 |

Effects of Fe substitution by Nb on physical properties of BaFeO3: A DFT+ U study I Cherair, N Iles, L Rabahi, A Kellou Computational Materials Science 126, 491-502, 2017 | 15 | 2017 |

Energetics of atomic hydrogen absorption in C15-Fe2Zr Laves phases with ternary additions: A DFT study L Rabahi, M Gallouze, T Grosdidier, D Bradai, A Kellou International Journal of Hydrogen Energy 42 (4), 2157-2166, 2017 | 13 | 2017 |

Structural and thermal properties of Fe3Al, Fe3AlC and hypothetical Fe3AlX (X= H, B, N, O) compounds: Ab initio and quasi-harmonic Debye modelling A Kellou, JM Raulot, T Grosdidier Intermetallics 18 (7), 1293-1296, 2010 | 13 | 2010 |

First-principles study of strain-induced jahn–teller distortions in BaFeO3 I Cherair, E Bousquet, MM Schmitt, N Iles, A Kellou Journal of Physics: Condensed Matter 30 (25), 255701, 2018 | 12 | 2018 |

Diffusion, surface alloy formation, and spin alignment in Fe/Cr (001) systems and superlattices A Kellou, H Aourag physica status solidi (b) 236 (1), 166-172, 2003 | 9 | 2003 |