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Electronic structure and peculiar bonding properties of NdNiMg5 from first principles

✍ Scribed by Matar, Samir F.; Ourane, Bassem; Gaudin, Etienne; Bobet, Jean-Louis; Al Alam, Adel F.; Ouaini, Naïm

Book ID
126451792
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
1007 KB
Volume
38
Category
Article
ISSN
1293-2558

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We study, from first principles, structural, electronic, and bonding properties of liquid water. Our system is twice as large as that used in previous ab initio simulations and our computed structural properties are in good agreement with the most recent neutron scattering experiments. Moreover, the