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First-principles study of H2 adsorption on the pristine and oxidized (8 0) carbon nanotube
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Novel description of bonding and magnetism in 3d transition metal arsenides
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First-principle calculation of spin polarization in Cu3N2
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Ab-initio study of different structures of CaC Magnetism Bonding and Lattice Dynamics
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First-principles prediction of half-metallicity at the low index surfaces of rocksalt KS
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The Effect of Oxygen Molecule Adsorption on Structural and Electrical Properties of (8 0) Carbon Nanotube A Density Functional Study
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First-principles insights into p magnetism in CaC and CaN ionic compounds
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First-principles study of ring to cage structural crossover in small ZnO Clusters
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Density functional study of narrow cubic MnSe nanowires Role of MnSe chains
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Stable structure and magnetic state of ultrathin CrAs films on GaAs(001) A density functional theory study
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Electric field gradient and magnetic hyperfine field in the bulk and surfaces of a-MnAs compound
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Study of Co2MnAl Heusler alloy as half metallic ferromagnet
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Robust half-metallicity at the zincblende CrTe(001) surfaces and its interface with ZnTe (001)
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Physical Properties of III-Antiminodes a First Principles Study
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First-principles study of the Co2FeSi(001) surface and Co2FeSi/GaAs(001) interface
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Structural properties of narrow hexagonal MnAs nanowires Role of edge atoms
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Structural properties of III-nitride binary compounds a comprehensive study
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First principles study of bulk CrSe and CrSe/ZnSe(001) interface
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Half-metallicity at the Heusler alloy Co2Cr0.5Fe0.5Al(001) surface and its interface with GaAs(001)
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Spin and orbital magnetism in ordered Fe3 Si1 binary Heusler structures Theory versus experiment
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