| Structural, electronic, optical, and magneto-optical properties of Bi12MO20 (M= Ti, Ge, Si) sillenite crystals from first principles calculations AF Lima, SAS Farias, MV Lalic Journal of applied physics 110 (8), 2011 | 50 | 2011 |
| Electronic structure and optical absorption of the Bi4Ge3O12 and the Bi4Si3O12 scintillators in ultraviolet region: An ab initio study AF Lima, SO Souza, MV Lalić Journal of Applied Physics 106 (1), 2009 | 41 | 2009 |
| Antisite defect as rule for photorefractive, photochromic and photocatalytic properties of Bi12MO20 (M= Ge, Si, Ti) sillenite crystals TM Oliveira, C Santos, AF Lima, MV Lalic Journal of Alloys and Compounds 720, 187-195, 2017 | 40 | 2017 |
| Optical properties, energy band gap and the charge carriers’ effective masses of the R3c BiFeO3 magnetoelectric compound AF Lima Journal of Physics and Chemistry of Solids 144, 109484, 2020 | 35 | 2020 |
| Interpretation of the optical absorption spectrum of Co3O4 with normal spinel structure from first principles calculations AF Lima Journal of Physics and Chemistry of Solids 75 (1), 148-152, 2014 | 34 | 2014 |
| An ab-initio study of electronic and optical properties of corundum Al2O3 doped with Sc, Y, Zr, and Nb AF Lima, JM Dantas, MV Lalic Journal of Applied Physics 112 (9), 2012 | 34 | 2012 |
| Electronic structure and optical properties of magnesium tetraborate: An ab initio study TM Oliveira, AF Lima, MG Brik, SO Souza, MV Lalic Computational Materials Science 124, 1-7, 2016 | 33 | 2016 |
| Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO3 compound: A density functional theory study AM Sousa, WS Coutinho, AF Lima, MV Lalic The Journal of Chemical Physics 142 (7), 2015 | 25 | 2015 |
| Theoretical study of electronic and optical properties of the scheelite MWO4 (M= Ca, Sr or Ba) compounds by applying the modified Becke-Johnson exchange-correlation potential IP Carvalho, AF Lima, MV Lalic Optical Materials 92, 187-194, 2019 | 23 | 2019 |
| Ground-state magnetic structure of hexagonal YMnO3 compound: A non-collinear spin density functional theory study AF Lima, MV Lalic Journal of Magnetism and Magnetic Materials 416, 236-240, 2016 | 19 | 2016 |
| Electronic structure and optical properties of lithium tetraborate detector calculated using semi-local exchange correlation potential C Santos, AF Lima, MV Lalic Computational materials science 95, 271-275, 2014 | 19 | 2014 |
| Analysis of the Mn–O and Y–O bonds in paraelectric and ferroelectric phase of magnetoelectric YMnO3 from the first principles calculations W Sotero, AF Lima, MV Lalic Journal of Alloys and Compounds 649, 285-290, 2015 | 17 | 2015 |
| Electronic and optical properties of spodumene gemstone: A theoretical study AF De Lima, SO Souza, MV Lalic Optical Materials 30 (7), 1048-1051, 2008 | 17 | 2008 |
| Optical absorption spectrum and electronic structure of multiferroic hexagonal YMnO3 compound AF Lima, MV Lalic Optical Materials 64, 406-412, 2017 | 16 | 2017 |
| First-principles study of the BiMO4 antisite defect in the Bi12MO20 (M= Si, Ge, Ti) sillenite compounds AF Lima, MV Lalic Journal of Physics: Condensed Matter 25 (49), 495505, 2013 | 16 | 2013 |
| Ab initio study of structural, electronic and optical properties of the Bi12TiO20 sillenite crystal AF Lima, MV Lalic Computational materials science 49 (2), 321-325, 2010 | 16 | 2010 |
| Theoretical study of structural, electronic and magnetic properties of the spinel Co3O4 under the pressure from 0 to 30 GPa OM Sousa, JS Lima, AF Lima, MV Lalic Journal of Magnetism and Magnetic Materials 484, 21-30, 2019 | 15 | 2019 |
| Density functional theory study on the magnetic properties of Co3O4 with normal spinel structure AF Lima Journal of Physics and Chemistry of Solids 91, 86-89, 2016 | 15 | 2016 |
| Atomistic simulation study of the ferroelectric and paraelectric phases of the hexagonal RMnO3 (R= Er, Tm, Yb, Lu, In and Sc) family AM Sousa, AF Lima, MVS Rezende Journal of Solid State Chemistry 269, 312-319, 2019 | 14 | 2019 |
| First-principles study of structural, electronic, energetic and optical properties of substitutional Cu defect in Li2B4O7 scintillator C Santos, AF Lima, MV Lalic Journal of Alloys and Compounds 735, 756-764, 2018 | 12 | 2018 |