An ab initio molecular dynamics study on the structural and electronic properties of AlB₂, TiB₂ and (Al_x,Ti_(1-x))B₂ in Al-Ti-B master alloysZHANG, H. L; HAN, Y. F; WANG, J et al.Journal of alloys and compounds. 2014, Vol 585, pp 529-534, issn 0925-8388, 6 p.Article

Crystal structure, electronic properties and optical band gap of KLa_(1-x)Eu_x(PO₃)₄FERHI, M; HORCHANI-NAIFER, K; BOUZIDI, C et al.Journal of alloys and compounds. 2014, Vol 609, pp 222-227, issn 0925-8388, 6 p.Article

Elastic, electronic, optical, and spectroscopic properties of β-AgMO₂ (M = Al and Ga): First-principles calculationsLEI GUO; SHANHONG ZHU; SHENGTAO ZHANG et al.Computational materials science. 2014, Vol 92, pp 92-101, issn 0927-0256, 10 p.Article

Electronic structure and optical properties of lithium tetraborate detector calculated using semi-local exchange correlation potentialSANTOS, C; LIMA, A. F; LALIC, M. V et al.Computational materials science. 2014, Vol 95, pp 271-275, issn 0927-0256, 5 p.Article

Electronic structure, Fermi surface and optical properties of metallic compound Be₈(B₄₈)B₂RESHAK, A. H; AZAMA, Sikander; ALAHMED, Z. A et al.Journal of magnetism and magnetic materials. 2014, Vol 351, pp 98-103, issn 0304-8853, 6 p.Article

First-principles calculations of structural, elastic and electronic properties of Li₂B₁₂H₁₂SHINA LI; XIN JU; CHUBIN WAN et al.Journal of alloys and compounds. 2014, Vol 593, pp 169-175, issn 0925-8388, 7 p.Article

Local structure, magnetic and electronic properties of N-doped α-Cr₂O₃ from the first-principlesSTASHANS, Arvids; JACOME, Soraya.Computational materials science. 2014, Vol 81, pp 353-357, issn 0927-0256, 5 p.Article

Magnetic and thermoelectric properties of three different atomic ratio of Bi/Mn in BiMn₂O₅ :DFT approachKHAN, Wilayat; RESHAK, A. H; KHAIREL RAFEZI AHMAD et al.Journal of magnetism and magnetic materials. 2014, Vol 369, pp 234-242, issn 0304-8853, 9 p.Article

Predicted a novel high-pressure superhard boron nitride phaseGUI YANG; BAO FENG CHEN.Journal of alloys and compounds. 2014, Vol 598, pp 54-56, issn 0925-8388, 3 p.Article

Pressure induced metallization of fordite SnNb₂O₆ from first principlesMATAR, S. F; SUBRAMANIAN, M. A; ETOURNEAU, J et al.Computational materials science. 2014, Vol 84, pp 355-359, issn 0927-0256, 5 p.Article

Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio studyBOUHEMADOU, A; BOUDRIFA, O; GUECHI, N et al.Computational materials science. 2014, Vol 81, pp 561-574, issn 0927-0256, 14 p.Article

Structural, electronic and magnetic properties of electron-doped double perovskite Ba_2-xLa_xCrMoO₆ (x = 0, 1, 2): From LMTO-PLW + (LSDA+U) techniqueMUSA SAAD, M. H.-E.Journal of alloys and compounds. 2014, Vol 587, pp 652-658, issn 0925-8388, 7 p.Article

The thermodynamic, electronic and elastic properties of the early-transition-metal diborides with AlB₂-type structure: A density functional theory studyXUEWEN XU; KUN FU; MAN YU et al.Journal of alloys and compounds. 2014, Vol 607, pp 198-206, issn 0925-8388, 9 p.Article

Crystal structure, energy band and optical properties of dysprosium monophosphate DyPO₄KHADRAOUI, Z; BOUZIDI, C; HORCHANI-NAIFER, K et al.Journal of alloys and compounds. 2014, Vol 617, pp 281-286, issn 0925-8388, 6 p.Article

A first-principles investigation of the electronic, elastic, piezoelectric and acoustic properties of K₃B₆O₁₀ClHAN HAN; GEN YIN; WICKRAMARATNE, Darshana et al.Computational materials science. 2013, Vol 69, pp 81-86, issn 0927-0256, 6 p.Article

Ab initio study of the effect of Si on the phase stability and electronic structure of γ- and α-Al₂O₃NAHIF, F; MUSIC, D; MRAZ, S et al.Journal of physics. Condensed matter (Print). 2013, Vol 25, Num 12, issn 0953-8984, 125502.1-125502.7Article

Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO₃CHAO ZHANG; YONGZHONG JIA; YAN JING et al.Computational materials science. 2013, Vol 79, pp 69-74, issn 0927-0256, 6 p.Article

Electronic and elastic properties of Mg₇TiH₁₆ hydrogen storage materialBOUHADDA, Y; BOUOUDINA, M; FENINECHE, N et al.Computational materials science. 2013, Vol 78, pp 110-115, issn 0927-0256, 6 p.Article

Equation of state and electronic properties of Cr₂GeC via first-principlesYANG, Ze-Jin; JIN LI; LINGHU, Rong-Feng et al.The European physical journal. B, Condensed matter physics (Print). 2013, Vol 86, Num 5, issn 1434-6028, 208.1-208.7Article

First principles LDA + U and GGA + U study of protactinium and protactinium oxides: dependence on the effective U parameterOBODO, K. O; CHETTY, N.Journal of physics. Condensed matter (Print). 2013, Vol 25, Num 14, issn 0953-8984, 145603.1-145603.12Article

First principles calculations of structural, electronic and optical properties of BaF₂ scintillator crystal at ambient conditionsFOOLADCHANG, F; MAJIDIYAN SARMAZDEH, M; BENAM, M. R et al.Physica. B, Condensed matter. 2013, Vol 427, pp 47-52, issn 0921-4526, 6 p.Article

First-principles calculations of elastic and electronic properties of tetragonal Th2NiC2 as a parent phase for new superconductorsSHEIN, I. R; IVANOVSKII, A. L.Journal of alloys and compounds. 2013, Vol 551, pp 338-342, issn 0925-8388, 5 p.Article

First-principles insights into p magnetism in CaC and CaN ionic compoundsNOURBAKHSH, Zahra; JAVAD HASHEMIFAR, S; AKBARZADEH, Hadi et al.Journal of magnetism and magnetic materials. 2013, Vol 341, pp 56-59, issn 0304-8853, 4 p.Article

Improvement in hydrogen storage characteristics of Mg-based metal hydrides by doping nonmetals with high electronegativity: A first-principle studyZHEN WU; FUSHENG YANG; ZEWEI BAO et al.Computational materials science. 2013, Vol 78, pp 83-90, issn 0927-0256, 8 p.Article

Neutral defects in SrTiO₃ studied with screened hybrid density functional theoryEL-MELLOUHI, Fedwa; BROTHERS, Edward N; LUCERO, Melissa J et al.Journal of physics. Condensed matter (Print). 2013, Vol 25, Num 13, issn 0953-8984, 135501.1-135501.8Article