Search Results - "Matar, S.F"

Structural and electronic properties of zinc blende BxGa1-xN nitrides by RIANE, R, BOUSSAHL, Z, ZAOUI, A, HAMMERELAINE, L, MATAR, S. F

“…First principles total energy calculations were carried out to investigate structural and electronic properties of zinc blende GaN, BN and BxGa1-xN solid…”
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Ab initio investigation of the electronic structure and the magnetic trends within equiatomic FeN by Houari, A., Matar, S.F., Belkhir, M.A.

“…The magnetic properties of equiatomic FeN nitride have been investigated within the density functional theory (DFT) using the augmented spherical wave method…”
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Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN) 6] (M = V, Ni) complexes by Kabalan, L., Matar, S.F., Desplanches, C., Létard, J.F., Zakhour, M.

“…A study at both the molecular and extended solid levels in the framework of DFT is carried out for KM[Cr(CN) 6] (M = V, Ni). From molecular calculations, the…”
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From antiferromagnetic ordering to spin fluctuation behavior induced by hydrogenation of ternary compounds CeCoSi and CeCoGe by Chevalier, B., Matar, S.F., Sanchez Marcos, J., Rodriguez Fernandez, J.

“…The ternary compounds CeCoSi and CeCoGe exhibit an antiferromagnetic ordering at 8.8 and 5.0 K, respectively. We present magnetization and specific heat…”
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Calculated electronic properties of the mixed perovskite oxides: CaCu3T4O12 (T=Ti, Cr, Mn, Ru) within the DFT by Matar, S F, Subramanian, M A

“…Electronic and magnetic properties of the mixed perovskites CaCu3T4O12 (T = Ti, Cr, Mn, Ru) are calculated ab initio starting from the experimental crystal…”
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DFT calculations on the electronic structure of CuTe2 and Cu7Te4 by MATAR, S. F, WEIHRICH, R, KUROWSKI, D, PFITZNER, A

“…The electronic structures of CuTe2 and Cu7Te4 were determined from first principles…”
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First principles studies of ZrNi and ZrNiH 3 by Matar, S.F.

“…Changes in electronic structure due to hydrogen uptake within ZrNi alloy system leading to the experimental hydride composition ZrNiH 3 , are examined ab…”
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First principles studies of SnTiO3 perovskite as potential environmentally benign ferroelectric material by Matar, S.F., Baraille, I., Subramanian, M.A.

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Electronic band structure of CaUO{sub 4} from first principles by Matar, S.F., Demazeau, G.

“…Band theoretical results are presented on calcium uranate, CaUO{sub 4}, based on computations within the density functional theory. From pseudo-potential…”
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Electronic band structure of from first principles by Matar, S.F., Demazeau, G.

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Electronic band structure of CaUO 4 from first principles by Matar, S.F., Demazeau, G.

“…Band theoretical results are presented on calcium uranate, CaUO 4 , based on computations within the density functional theory. From pseudo-potential…”
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First principles studies of ZrNi and ZrNiH3 by Matar, S.F.

“…Changes in electronic structure due to hydrogen uptake within ZrNi alloy system leading to the experimental hydride composition ZrNiH3, are examined ab initio…”
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First principles investigations of the electronic structure and chemical bonding of U3Si2C2 – A uranium silicide–carbide with the rare [SiC] unit by Matar, S.F., Pöttgen, R.

“…[Display omitted] ► For the rare silicide–carbide U3Si2C2, experimental data are best reproduced with GGA+U=4eV. ► High linear incompressibility along the…”
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Ab initio investigations of the electronic structure and chemical bonding of Li{sub 2}ZrN{sub 2} by Matar, S.F., Poettgen, R., Al Alam, A.F., Ouaini, N.

“…The electronic structure of the ternary nitride Li{sub 2}ZrN{sub 2} is examined from ab initio with DFT computations for an assessment of the properties of…”
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Electronic properties of oxides: Chemical and theoretical approaches by Matar, S.F., Campet, G., Subramanian, M.A.

“…An original analysis of the electronic and chemical properties of oxides is proposed based on the electronegativity χ and the chemical hardness η. This model…”
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Pressure-induced delocalization in intermetallic system UMn 2Ge 2 by Matar, S.F., Siruguri, V.

“…The electronic and magnetic structures of the ternary intermetallic UMn 2Ge 2 ferromagnet are self-consistently calculated as a function of pressure within the…”
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Ab initio study of the chemical role of carbon within TiAl alloy system: Application to composite materials by Matar, S.F., Le Petitcorps, Y., Etourneau, J.

“…Computations within the local spin density functional (LSDF) are carried out for the ternary Ti,Al,C system using the ASW (augmented spherical waves) method to…”
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First principles studies of the electronic and magnetic structures of complex by Kabalan, L., Matar, S.F.

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First principles studies of the electronic and magnetic structures of [ Fe ( pz ) 2 ] x complex by Kabalan, L., Matar, S.F.

“…Polybis(pyrazolato)iron(II), [ Fe ( pz ) 2 ] x is characterized by doubly bridged iron with pyrazolate ligands. An original DFT study at both the molecular and…”
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Molecular dynamics of spin crossover: The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2] by Marbeuf, A., Matar, S.F., Négrier, P., Kabalan, L., Létard, J.F., Guionneau, P.

“…•[Fe(PM-BIA)2(NCS)2] is identified in high and low spin states, showing spin crossover.•DFT studies provide charges and Morse potentials used in MD for…”
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