Search Results - "Al Alam, A. F."

Structure and properties of RERhZn (RE = La, Ce, Pr, Nd) by Hermes, Wilfried, Al Alam, A.F., Matar, Samir F., Pöttgen, Rainer

“…The equiatomic intermetallic compounds RERhZn (RE = La, Ce, Pr, Nd) were synthesized from the elements in sealed tantalum ampoules in an induction furnace and…”
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Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2 by Matar, S.F., Pöttgen, R., Al Alam, A.F., Ouaini, N.

“…The electronic structure of the ternary nitride Li2ZrN2 is examined from ab initio with DFT computations for an assessment of the properties of chemical…”
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First principles account for large changes in electronic structure and bonding from LaCu to LaCuMg and LaCuMg4 by Matar, S.F., Al Alam, A.F., Ouaini, N.

“…[Display omitted] •Increasing amounts of Mg in LaCu bring drastic electronic and mechanical changes.•From LaCu to LaCuMg and LaCuMg4 cohesive energy…”
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First principles study of the electronic and magnetic structures of U2Ni2SnH2 by Matar, S F, Al Alam, A F

“…The electronic and magnetic properties and the chemical bonding in recently evidenced U2Ni2SnH2 are self-consistently calculated within the local spin…”
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Changes in electronic, magnetic and bonding properties from Zr2FeH5 to Zr3FeH7 addressed from ab initio by Matar, S.F., Al Alam, A.F., Gédéon, D., Ouaini, N.

“…Potential hydrogen storage ternaries Zr3FeH7 and Zr2FeH5, are studied from ab initio with the purpose of identifying changes in electronic structures and…”
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Ab initio investigations of the perovskite and K2NiF4 phases in the Cs—Ca—H system by MATAR, S. F, NAKHL, M, AL ALARM, A. F, ZAKHOUR, M, OUAINI, N

“…Deriving the energy-volume equation of state within DFT for CsCaH3 and Cs2CaH4 has allowed predicting significant changes within the ionic behavior of…”
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Investigation of changes in crystal and electronic structures by hydrogen within LaNi5 from first-principles by AL ALAM, A. F, MATAR, S. F, NAKHL, M, OUAINI, N

“…Hydrogenation of LaNi5 P6/mmm, up to saturation brings modifications of the crystal structure with two possible space groups for LaNi5H7, i.e. P63mc and P31c,…”
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Interplay of negative pressure and hydrogen chemical effects in CeRhSn from first principles by Al Alam, A. F., Matar, S. F., Ouaini, N., Nakhl, M.

“… Investigations within the local spin density functional theory (LSDF) of the intermetallic hydride system CeRhSnH x were carried out for discrete model…”
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First principles study of the electronic and magnetic structures of U 2 Ni 2 SnH 2 by Matar, S F, Al Alam, A F

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Electronic structure and chemical bonding of Li4Pt3Si by Matar, S.F., Pöttgen, R., Al Alam, A.F., Ouaini, N.

“…[Display omitted] ► Totally delithiated Li4Pt3Si (Pt3Si) is metastable and keeps mother structure. ► Li binding energy range { −1.1–1.5eV} is intermediate…”
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Interplay of chemical pressure and hydrogen insertion effects in $ {\bf CeRhSn} $ from first principles by Alam, A. F. Al, Matar, S. F, Ouaini, N, Nakhl, M

“…Investigations within the local spin density functional theory (LSDF) of the intermetallic hydride system $ {\rm CeRhSnH_x} $ were carried out for discrete…”
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YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles by Matar, S.F., Nakhl, M., Al Alam, A.F., Ouaini, N., Chevalier, B.

“…Base centered orthorhombic YNiH X structure. For x = 3, only H1 and H2 are present. Highest hydrogen content YNiH 4 is obtained when H3 are added. Within…”
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Hydrogen insertion effects on the magnetic properties and chemical bonding within C14 Laves phases by Al Alam, A.F., Matar, S.F., Ouaïni, N., Nakhl, M.

“…The Laves phases family, AB 2 (A = 3 B, 4 B, rare earth or actinide; B = transition metal) is among the largest of binary intermetallic systems. They readily…”
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Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals by Al Alam, Adel F., Matar, Samir F., Ouaini, Naïm

“…The strong ionicity of H within rutile MgH2 is reduced by selective substitution of Mg by T (=Fe, Co, Ni, Pd, Pt) using trirutile super-structure host TMg2H6…”
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Electronic structure and peculiar bonding properties of NdNiMg5 from first principles by Matar, Samir F., Ourane, Bassem, Gaudin, Etienne, Bobet, Jean-Louis, Al Alam, Adel F., Ouaini, Naïm

“…The newly found ternary compound NdNiMg5 has been studied within DFT based methodologies. Results of cohesive energy, charge transfers, elastic constants and…”
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Electronic and magnetic properties and chemical bonding of Ce M Sn ( M = Rh , Ru ) from first principles by Matar, S. F., Riecken, J. F., Chevalier, B., Pöttgen, R., Al Alam, A. F., Eyert, V.

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First principles investigations of the hydrogenation effects on the electronic structure and the chemical bonding of CeIrAl by Matar, Samir F., Al Alam, Adel F., Nakhl, Michel, Pöttgen, Rainer, Chevalier, Bernard, Ouaini, Naïm

“…Hydrogenation of CeIrAl, leading to CeIrAlH 2, induces both changes of the crystal and electronic structure that we address within the density functional…”
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Ab initio approach of the hydrogen insertion effects on the magnetic properties of $ {\bf ScFe_2} by Alam, A. F. Al, Matar, S. F, Ouaini, N, Nakhl, M

“…The electronic and magnetic structures of $ {\rm ScFe_2} $ and of its dihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within the density…”
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