Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆RESHAK, A. H; AZAM, Sikander.Journal of magnetism and magnetic materials. 2014, Vol 358-359, pp 16-22, issn 0304-8853, 7 p.Article

Elastic and electronic properties of MnTi₂O₄ under pressure: A first-principle studyZHANG, T; LV, Z. L; CHENG, Y et al.Computational materials science. 2014, Vol 84, pp 156-162, issn 0927-0256, 7 p.Article

Electronic structure and optical properties of Nd5Ge3 compoundKNYAZEV, Yu. V; LUKOYANOV, A. V; KUZ'MIN, Yu. I et al.Journal of alloys and compounds. 2014, Vol 588, pp 725-727, issn 0925-8388, 3 p.Article

First-principle study on O-A-O dumbbell of delafossite crystalJIANG, H. F; GUI, C. Y; ZHU, Y. Y et al.Journal of alloys and compounds. 2014, Vol 582, pp 64-68, issn 0925-8388, 5 p.Article

First-principles study of the structural, electronic and optical properties of tetragonal LiIO₃GANG YAO; XINYOU AN; YU CHEN et al.Computational materials science. 2014, Vol 84, pp 350-354, issn 0927-0256, 5 p.Article

First-principles study on the structure, hardness and electronic structure of TMB_1.1 (TM = Rh, Ir and Ru) compoundsPAN, Y; ZHENG, W. T; HU, X. Y et al.Journal of alloys and compounds. 2014, Vol 587, pp 468-473, issn 0925-8388, 6 p.Article

New type of ferromagnetic insulator: Double perovskite La₂NiMO₆ (M=Mn, Tc, Re, Ti, Zr, and Hf)FUH, H. R; LIU, Y. P; XIAO, Z. R et al.Journal of magnetism and magnetic materials. 2014, Vol 357, pp 7-12, issn 0304-8853, 6 p.Article

Pressure effect on the structural, elastic and electronic properties of Nb₂AC (A = S and In) phases; ab initio studyROMEO, M; ESCAMILLA, R.Computational materials science. 2014, Vol 81, pp 184-190, issn 0927-0256, 7 p.Article

Strongly reduced band gap in NiMn₂O₄ due to cation exchangeHUANG, Jhih-Rong; HAN HSU; CHING CHENG et al.Journal of magnetism and magnetic materials. 2014, Vol 358-359, pp 149-152, issn 0304-8853, 4 p.Article

Structure and magnetic properties of the 3d transition-metal mono-borides TM-B (TM=Mn, Fe, Co) under pressuresBOUROUROU, Y; BELDI, L; BENTRIA, B et al.Journal of magnetism and magnetic materials. 2014, Vol 365, pp 23-30, issn 0304-8853, 8 p.Article

Structure of the fluorine states in cadmium molybdate host studied by the electronic band structure calculations of CdMoO₄, CdMoO₄:F and CdMoO₃F₂ crystalsHIZHNYI, Yu. A; NEDILKO, S. G; CHORNII, V. P et al.Computational materials science. 2014, Vol 87, pp 12-18, issn 0927-0256, 7 p.Article

The optical properties of lead-free KTa_1/2Nb_1/2O₃:M where M = Li, Na, H, Cu, ZnYANQING SHEN; WENHAN WANG; ZHONGXIANG ZHOU et al.Computational materials science. 2014, Vol 83, pp 294-297, issn 0927-0256, 4 p.Article

The stability, magnetism and electronic structure of Fe₁₅TMN₂ and Fe₁₄TM₂N₂ (TM = Cr, Mn, Co, and Ni)JUAN HUANG; WENHUI XIE; XIAOHONG LI et al.Journal of magnetism and magnetic materials. 2014, Vol 364, pp 1-4, issn 0304-8853, 4 p.Article

First principles study of the structural and electronic properties of double perovskite Ba₂YTaO₆ in cubic and tetragonal phasesTORO, C. E. Deluque; JAIRO ARBEY RODRIGUEZ, M; TELLEZ, D. A. Landinez et al.Physica. B, Condensed matter. 2014, Vol 455, pp 18-21, issn 0921-4526, 4 p.Conference Paper

Electronic band structure and influence of uniaxial stresses on the properties of K₂SO₄ crystal: ab initio studyANDRIYEVSKY, B; JASKOLSKI, M; STADNYK, V. Y et al.Computational materials science. 2013, Vol 79, pp 442-447, issn 0927-0256, 6 p.Article

Electronic properties and electron momentum density of monoclinic WO₃HEDA, N. L; AHUJA, B. L.Computational materials science. 2013, Vol 72, pp 49-53, issn 0927-0256, 5 p.Article

Electronic structure of α-SrB4O7: experiment and theoryATUCHIN, V. V; KESLER, V. G; ZAITSEV, A. I et al.Journal of physics. Condensed matter (Print). 2013, Vol 25, Num 8, issn 0953-8984, 085503.1-085503.6Article

Energy band gap and optical properties of lithium niobate from ab initio calculationsMAMOUN, S; MERAD, A. E; GUILBERT, L et al.Computational materials science. 2013, Vol 79, pp 125-131, issn 0927-0256, 7 p.Article

First-principles calculations of electronic and optical properties of lead-free KTa_1―xNb_xO₃ under high pressureYANQING SHEN; ZHONGXIANG ZHOU; WENHAN WANG et al.Computational materials science. 2013, Vol 68, pp 1-4, issn 0927-0256, 4 p.Article

First-principles calculations of structural and electronic properties of Ta₂N₃ under high pressuresZHANG, Ji-Dong; WANG, Hai-Feng.Physica. B, Condensed matter. 2013, Vol 428, pp 89-93, issn 0921-4526, 5 p.Article

First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr₂ZnA₂ (A=P, As and Sb)RESHAK, A. H; AZAM, Sikander.Journal of magnetism and magnetic materials. 2013, Vol 345, pp 294-303, issn 0304-8853, 10 p.Article

On the perfect MgH₂(―Nb,―Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parametersLUNA, C. R; GERMAN, E; MACCHI, C et al.Journal of alloys and compounds. 2013, Vol 556, pp 188-197, issn 0925-8388, 10 p.Article

Static dielectric response and polar phonons of Ba(Mn_1/3Nb_2/3)O₃ and Ba(Ni_1/3Nb_2/3)O₃ complex perovskitesDAI, Jian-Qing; HU ZHANG; SONG, Yu-Min et al.Computational materials science. 2013, Vol 79, pp 918-922, issn 0927-0256, 5 p.Article

Structural, elastic, electronic and optical properties of CsMCl₃ (M=Zn, Cd)HAYATULLAH; MURTAZA, G; KHENATA, R et al.Physica. B, Condensed matter. 2013, Vol 420, pp 15-23, issn 0921-4526, 9 p.Article

Structural, elastic, electronic and thermodynamic properties of KTaO₃ and NaTaO₃: Ab initio investigationsBOUAFIA, H; HIADSI, S; ABIDRI, B et al.Computational materials science. 2013, Vol 75, pp 1-8, issn 0927-0256, 8 p.Article