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        LPCM Laboratoire de Physique Computationnelle des Matériaux            

Année 2021

Ab-initio study of magnetic and electronic properties of the perovskites RFeO3 : 4f-R valence electrons effects
Journal of Magnetism and Magnetic Materials, 537, 168214 (2021) 
I. Ameri. A. Boularaf, F. Drief, A. Zaoui and S. Kacimi

New 122-materials for optoelectronic applications: An ab-initio comparison analysis
Materials Science in Semiconductor Processing, 133105949 (2021) 
D. J. Boublenza. A. Zaoui, M. Djermouni, S. Kacimi, A. Lekhal, F. Drief ant S. Ait Abderrahmane

Ab-initio study of the electronic and magnetic properties of ACr2Pn2 (A= Ba, Ca, Sc, K; Pn=As, P)
Journal of Physics and Chemistry of Solids, 150, 109850 (2021)
A. K. Hamri. M. Djermouni, A. Zaoui, S. Kacimi

Année 2020

Magnetic Properties of the Muliferroic Double Perovskite Lead Iron Niobate: Role of Disorder
Journal of Magnetism and Magnetic Materials, 515, 167306 (2020) 
N. Benkhaled, M. Djermouni, A. Zaoui, I. Kondakova, R. Kuzian, R. Hayn

First principal study on the ferromagnetism of Mn-doped LiZnAs half-Heusler compounds
Physics of Solid State, 622077-2083 (2020)  
M. Saidi, M. Belhadj, A. Zaoui, S. Kacimi, A. Kadiri

Feromagnetism induced by calcium vacancies in Ca3BiP anti-perovskite: An ab-initio calculatio
Journal of Solid State Chemistry, 289, 121520 (2020)  
A. Kadiri, A. Zaoui, M. Belhadj, S. Kacimi, S. Menezla

Exchange coupling and Mn valency in GaN doped with Mn and co-doped with Mg
EPJ B, 93, 61 (2020) 
M. Djermouni, A. Zaoui, R. Hayn, A. Boukortt

Electronic structures of transition-metal pnictides oxides La3T4As4O2 phase (T=Ni, Cu) from ab-initio calculations
JETP Letters, 111, 210-217 (2020)  
Z. Bendeddouche, A. Zaoui, S. Kacimi, S. Abbaoui, A. Kadiri, A. Boukortt

Half-metallic ferromagnetism in Gd doped Ti1/2Mg1/2N: An ab-initio prediction
Supercond. Nov. Magn., 33, 1215-1222(2020) 
Z. Haddouche, A. Hallouche, A. Dahani, A. Zaoui, S. Kacimi, Y. El Ahmar, A. KADIRI, M. Djebari, A. Boukortt

Année 2019

Electronic structure and superconductivity of rare earth pnictides
Physica C: Superconductivity and its Applications, 566, 1353542 (2019) 
Kh. Dine, S. Abbaoui, A. Dahani, A. Zaoui, S. Kacimi, A. Kadiri, A. Boukortt

Effect of Erbium doping on GaN electronic and optical properties: First-principles study
Modern Physics Letter B, 33, 1950010 (2019)  
M. Lantri, A. Boukortt, S. Meskine, H. Abbassa, Y.B. Cherif, A. Zaoui

First principles simulation of feromagnetism in Gd doped MgX (X=Si, Ge and Sn)
SPIN, 09, 1950323 (2019)  
Y. El-Ahmar, A. Hallouche, A. Dahani, A. Zaoui, S. Kacimi, Z. Haddouche, M. Djebari, A. Boukortt

Evaluation of the relationship between the magnetism and the optical properties in SrTiO3-δ defective systems: Experimental and theoretical studies
Journal of Magnetism and Magnetic Materials, 478, 175-186 (2019) 
H. Trabelsi, M. Bejar, E. Dhahri, M. Valente, M. P. F. Graca, M. Djermouni, A. Zaoui

The electronic properties in the hole doped 1111 compounds: An ab-initio description
Physica C: Superconductivity and its Applications, 559, 8-13 (2019) 
N. Benmeddah, A. Zaoui, M. Djermouni, S. Kacimi, M. Djebari, A. Kadiri, A. Boukortt

Modified Becke-Johnson (mBJ) exchange potential investigations of structural and optoelectronic properties of BaThO3 in cubic and orthorhombic phases 
Computational Condensed Matter, 28, e00355 (2019)
Y. Benaissa Cherif, A. Boukortt, S. Meskine, H. Bennacer, A. Zaoui

Année 2018

Effect Investigation of optoelectronic and thermoelectric properties of Half metallic BaRuO3 using DFT-U
International Journal of Computational Materials Science and Engineering,07, 1850018 (2018)
A. Labdeli, A. Boukortt, S. Meskine, H. Abbassa, A. Zaoui

Effect of (Co, N) co-doping of p-type ZnO on electronic and magnetic properties by DFT+U studies
Physica B: Condensed Matter, 545, 491-497 (2018) 
K. Lamhal, R. Hayn, A. Boukortt, S. Meskine, Labdeli Abbes, A. Zaoui

Theoretical investigation of structural, optical and magnetic properties of Mn doped and (Mn, Cr) co-doped CdS in its cubic structure
Material chemistry and Physics, 213, 249-258 (2018)
D. E. Aimouch, S. Meskine, A. Birsan, V. Kuncser , A. Zaoui, A. Boukortt

The displacement effect of a fliorine atom in CaF2 on the band structure. 
Applied Surface Science 439, 1180-1185 (2018) 
A. Mir, A. Zaoui, D. Bensaid

First principles investigation of optoelectronic properties of ZnXP2 (X=Si, Ge) lattice matched with silicon for tanden solar cell applications using the mBJ exchange potential. 
Optik,159, 229-244 (2018) 
H. Benacer, A. Boukortt, S. Meskine, M. Hadjab, M. I. Ziane, A. Zaoui

Spin state transition in Bi1-xLaxCoO3 perovskite alloys: DFT+U study. 
Materials Chemistry and Physics, 207, 507-512 (2018) 
N. Benayad, M. Djermouni, A. Zaoui, S. Kacimi and A. Boukortt

Influence of cation size on the electronic and magnetic of MCoO3 (M=Bi, La) from ab-initio calculations. 
J. Supercond. Nov. Magn., 31, 2925-2934 (2018)
M. Djebari, A. Zaoui, M. Djermouni, S. Kacimi, N. Benayad and A. Boukortt

Ferromagnetism and ferroelectricity in EuX (X= O, S): Pressure effects 
The European Physical Journal B , 91, 1-5 (2018)
M. Djermouni, A. Zaoui, S. Kacimi, N. Benayad and A. Boukortt

Ab initio LSDA+U study of optical properties of RVO4 (R= Eu, Ho, Lu) compounds 
Materials Research, 21, (2018)
B. Merabet, H. Alamri, A. Zaoui, S. Kacimi, M. Bejar, E. Dhahri

Half metallic ferromagnets behavior of new quaternary Heusleur alloys CoFeCrZ (Z=P, As and Sb): Ab initio study 
Journal of Alloys and Compounds, 731, 1208-1213 (2018)
A. Bahnes, A. Boukortt, H. Abbassa, D. E. Aimouch, R. Hayn, A. Zaoui

Effect of (Mn, Cr) co-doping on structural, electronic and magnetic properties of zin oxide by first-principles studies 
Journal of Magnetism and Magnetic Materials, 451, 70-78 (2018)
D. E. Aimouch, S. Meskine, A. Boukortt, A. Zaoui

Année 2017

Optoelectronic, Elastic and Termal Properties of cubic Perovskite-Type SrThO3 
Acta Physica Polinica A, 131, 406-413 (2017)
 Y. Benaissa Cherif, M. Rouaighia, A. Zaoui, A. Boukortt

Magnetic and electronic properties of double perovskite Ba2SmNbO6 without octaedral tilting by first principles calculations
Chinese Physics Letter, 34, 076103 (2017)
 Abdelkader Khoudmi, Hadj Beltache, Ali Zaoui

Effect of potassium and erbium co-doping on the structural, electronic, optical and magnetic properties of zinc oxide
Optik-International Journal for Light and Electron Optics, 144, 569-545 (2017)
Y. D. E. Aimouch, S. Meskine, S. Bahnes, A. Boukortt,  A. Zaoui

Inflience of the strong field in enhancing, electrinc, magnetic and optical properties of Mn-doped MgO
Optik-International Journal for Light and Electron Optics, 138, 295-301 (2017)
S.Meskine, D.E. Aimouch, R. Hayn, A. Zaoui and A. Boukortt

Ground state properties of actinide dioxides: A self consistent Hubbard U aproach with spin orbit coupling
International Journal of Computational Materials Science and Engineering, 6, 1750006 (2017)br/>A.Bouasria, A. Zaoui, S. Ait Abderrahmane, S. Kacimi, A. Boukortt, M. Bejar and E. Dhahri

Effect of sodium p-type doping on the structural, electricl and optical properties of zinc oxide
Optik-International Journal for Light and Electron Optics, 130, 1320-1326 (2017)
D.E. Aimouch, S. Meskine, Y. Benaissa Cherif, A. Zaoui and A. Boukortt

Electronic structure and magnetic properties of rare earth perovskite gallates from first principles calculation
Chinese Physics B, 26, 017101 (2017)
A. Dahani, H. Alamri, B. Merabet, A. Zaoui, S. Kacimi, A. Boukortt and M. Bejar

The Influence of cristallite size reduction on the magnetic and magnetocaloric properties of La0.6Sr0.35Ca0.05CoO3 nanoparticles 
Polyhedron, 121, 19-24 (2017)
R. Tlili, M. Bejar, E. Dhahri, A. Zaoui, E.K. Hlili, L. Bessais

The Hardness in rare earth diborides systems: Ab initio full-potential study 
Superlattices and Microstructures, 101 575-583 (2017)
A. Zaoui, S. Ait Abderrahmane, M. Djermouni, S. Kacimi, F. Zazoua, A. Boukortt, M. Bejar, E. Dhahri

Année 2016 

Electronic and optical properties of transition metals doped ZnS: First principles study 
Journal of optoelectronics and advanced materials, 18 (2016) 118-126
D. E. Aimouch, S. Meskine, A. Zaoui and A. Boukortt

The manganese effect on the magnetism and optical properties especially interband transitions of zinc sulphide 
Physica E: Low-dimensional Systems and Nanostructures, 84 (2016) 401-406
D. E. Aimouch, S. Meskine, R. Hayn, A. Zaoui and A. Boukortt

Electronic and optical properties of K doped ZnO: Ab initio study 
Modern Physics Letters B, 30 (2016) 1650291
D. E. Aimouch, S. Meskine, R. Hayn, A. Zaoui and A. Boukortt

The effect of harsh climatic conditions on polyethylene films as greenhouse covers 
Plastics, Rubber and Composites, 45 (2016) 346-351
K. Djakhdane, A. Dehbi, A.-H. I. Mourad, A. Zaoui, P. Picuno

Fermi surfaces of compensated and uncompensated metals: GGA+U+SO comparative ab-initio study 
J. Supercond. Nov. Magn., 29 (2016) 2195-2201
Kh. Dine, A. Zaoui, A. Benidris, M. Bejar, B. Bouhafs, A. Boukortt

Effect of the oxygen deficiencies creation on the suppression of the diamagnetic behavior of SrTiO3 compound 
Journal of Alloys and Compounds, 680 (2016) 560-564
H. Trabelsi, M. Bejar, E. Dhahri, M. Sajieddine, M.A. Valente, A. Zaoui

Année 2015

Ab-initio DFT FP-LAPW GGA and LDA TB-mBJ and SO theoretical study of structural and elastic properties of Zinc-Blende crystal phase GaAs1-xBix alloys 
Superlattices and Microstructures, 88, 18-31 (2015)
S. Menezla, A. Kadri, K. Zitouni, A. Djelal, M. Djermouni, A. Hallouche, A. Zaoui

Vacancy effects on the electronic structure of MgO compound
Modern Physics Letter B, 29 (2015) 1550147
B. Merabet, S. Kacimi, A. Mir, M. Azzouz, A. Zaoui 

Shine blue and blue-green photoluminescence in BaZrO3−δ powders: An Ab-initio analysis of structural deformation
Chemical Physics Letter, 635 (2015) 228-233
Kh. Dhahri, M. Bejar, E. Dhahri, M.F.P. Graça, A. Zaoui 

Ab-initio investigation of the electronic structure in the superconducting EuFe2(As1-xPx)2
Physica C: Superconductivity and its Applications, 512 (2015) 22-27
F. Drief, A. Zaoui, S. Kacimi and B. Merabet

Structure and magnetic properties of RESncompounds: GGA+calculations
J. Supercond. Nov. Magn.,28 (2015) 2215-2222
A. Benidris, A. Zaoui, M. Belhadj, M. Djermouni and S. Kacimi

Electronic structure and mechanical properties of X2MnSn (X = Cu, Ni, Pd) under hydrostaic pressure: GGA+calculations
Computational Condensed Matter,(2015) 14-20
B. Hamri, B. Abbar, A. Hamri, O. Baraka, A. Hallouche, A. Zaoui

Ru2Ti1-xFexGe: Novel candidate for the spintronic applications  
International Journal of Modern Physics B, 29 (2015) 1550057
Hamri, Z. Dridi, B. Hamri, A. Hallouche

Année 2014

Electronic structure of new superconductor La0.5Th0.5OBiS2: DFT study
Computational Condensed Matter,(2014) 19-25
N. Benayad, M. Djermouni, A. Zaoui

Theoretical investigation of the magnetic ordering and the superconducting state in rare earth iron pnictides
International Journal of Computational Materials Science and Engineering,(2014) 1450020
S. Abbaoui, A. Zaoui, S. Kacimi, M. Djermouni and M. Bououdina

Density functional theory studies of the electronic and magnetic structure of GdxSr1-xFeO perovskite alloys
Materials Science in Semiconductor Processing,27 (2014) 810–818
M. Azzouz, S. Kacimi, S. Ait Abderrahmane, M. Bououdina, A. Zaoui

DFT+ Analysis of Structural, Electronic, and Magnetic Properties of Mn–As–Sb Ternary Systems
J Supercond Nov Magn,27 (2014) 2263-2275
A.Dahani, S. Kacimi, A. Boukortt, M. Bououdina, A. Zaoui

Transition between high-spin and low-spin states in Mn-doped MgO

Physica status solidi (b),251 (2014) 845–849
S. Meskine, A. Boukortt, R. Hayn and A. Zaoui

Magnetic ordring in RPtBi topological insulators from DFT+U calculations
Physica B: Condensed Matter, 442 (2014) 100-105
A.Hallouche, A. Hamri, S. Kacimi, A. Zaoui

Electronic structure of iron-pnictide EuFe2M2 (M=As, P) compounds: A comparative study
Computational Materials Science, 84 (2014) 97-102
F. Drief, S. Kacimi, A. Zaoui

I–II–V and I–III–IV half-Heusler compounds for optoelectronic applications: Comparative ab initio study
Journal of Alloys and Compounds, 587 (2014) 451-458
S. Kacimi, H. Mehnane,A. Zaoui

Année 2013

Ferromagnetic in CdOX (X=Mn and N) with and without intrinsic point defects: A density functional theory
Results in Physics, 3 (2013) 205-208
Z. Nabi, S. Amari, S. Méçabih, A. Zaoui, B. Abbar, B. Bouhafs, R. Ahuja

Electronic structure and magnetism in ternary gadolinium-based cubic inverse perovskites
Materials Science in Semiconductor Processing,16 (2013) 1971–1976
S. Kacimi, D. Mekam, M. Djermouni, M. Azzouz, A. Hallouche, A. Zaoui

First-principles calculations of structural, magnetic phase stability and electronic properties ofRVO4compounds
Computational Materials Science, 68 (2013) 361–366
M. Moussa, M. Djermouni, S. Kacimi, M. Azzouz, A. Dahani and A. Zaoui

Année 2012

Ab initio calculations on RETM–O3perovskites: A comparative study of cation effect
Results in Physics2(2012) 156–163
D. Mekam, S. Kacimi, M. Djermouni, M. Azzouz, A. Zaoui

First-principles study of new half Heusler for optoelectronic applications
Superlattices and Microstructures,51(2012) 772–784
H. Mehnane, B. Bekkouche, S. Kacimi, A. Hallouche, M. Djermouni and A. Zaoui

Enhancement of Ferromagnetic Ordering Curie Temperature in N-Doped MgO under Hydrostatic Pressure
Modeling and Numerical Simulation of Material Science,2(2012) 37-42
Ali Mir, Benaissa Bekkouche, Abdelkader Boukortt, Salima Kacimi, Mostefa Djermouni and Ali Zaoui

Magnetic structure and bonding of rare-earth diboride compounds RB2: First-principles calculations
Phys. Status Solidi B,251(2012) 845–849
S. Kacimi, B. Bekkouche, A. Boukortt, F. Zazoua, M. Djermouni, and A. Zaoui

-cation effect on the electronic and magnetic properties of CeBO3 (B=Ga, In) compounds from the first pricipples study
Physica B 407 (2012) 901–906
W.Hasni, A. Boukortt, B. Bekkouche, S. Kacimi, M. Djermouni and A. Zaoui

Année 2011

AB INITIO STUDY OF ELECTRONIC AND MAGNETIC STRUCTURE OF INTERMETALLIC RE5GeCOMPOUNDS
Modern Physics Letters B, Vol.25 (2011) 2427–2438
M. Djermouni, M. Belhadj, S. Kacimi and A. Zaoui

Ab initio full-potential study of mechanical properties and magnetic phasestability of rare earth diboride compounds
Journal of Applied Physics110(2011) 014908
F. Zazoua, S. Kacimi, M. Djermouni andA. Zaoui

Electronic and magnetic structure of carbides RRh3C
Phys. Status Solidi B 248 (2011) 1925–1932
Mostefa Djermouni, Salima Kacimi and Ali Zaoui

Influence of magnetic Co impurities on the optical interband transitions in ZnO
Physica Status Solidi B, 248 (2011) 980–986
A.Boukortt, R. Hayn, F. Virot and A. Zaoui

Année 2010

Vacancy defects in strontium titanate: Ab initio calculation
Computational Materials Science,49(2010) 904-909
M. Djermouni, A. Zaoui, S. Kacimiand B. Bouhafs

First-principles prediction of structural and electronic properties of RTAsO (R=La, Gd and T=Co, Ni) compounds by LSDA+calculations
Physica B: Condensed Matter,405 (2010) 3525-3531
M. Moussa, A. Zaoui, S. Kacimi, A. Boukortt and B. Bouhafs

Stability and electronic properties of ZnxCd1-xO alloys

Materials Chemistry and Physics,120 (2010) 98-103
A. Zaoui, M. Zaoui, S. Kacimi, A. Boukortt and B. Bouhafs

Pressure dependence of electronic and optical properties of Zinc-blende GaN, BN and their B0.25Ga0.75N alloy
Physica B: Condensed Matter,405 (2010) 985-989
R. Riane, A. Zaoui, S. F. Matarand A. Ahmed

First-principle calculation of the optical properties of zinc-blende Zn1-xCdxSySe1-x
Physica B: Condensed Matter,405 (2010) 763-769
A. Boukortt, S. Berrah, R. Hayn and A. Zaoui

Année 2009

Electronic structure of new RENiAsO (RE=Rare Earth Elements) compounds: Ab initio spin-density functional theory
Superlattices and Microstructures,46 (2009) 533-540
A. Zaoui, M. Moussa, S. Kacimi, A. Boukortt and B. Bouhafs

Ab initio studies of strectural, elastic and electronic properties of ZrxNb1-xC and ZrxNb1-xN alloys
Physica B: Condensed Matter,405 (2010) 153-157
A. Zaoui, S. Kacimi, A. Boukortt and B. Bouhafs

Theoretical investigation of electronic structure of PbSxTe1-xand PbSexTe1-xalloys
Materials Chemistry and Physics,114 (2009) 50-655
A. Zaoui, S. Kacimi, M. Zaoui and B. Bouhafs

Vacancy effects on structural and electronic properties of 4dtransition-metal carbides
Computational Materials Science,44 (2009) 1071-1075
A. Zaoui, S. Kacimi, M. Zaoui and B. Bouhafs

Structural and electronic properties of zinc blend BxGa1-xN nitrides
Solid State Sciences,11 (2009) 200-206
R. Riane, Z. Boussahla, A. Zaoui, L. Hammerelaine and S.F. Matar