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Structural and electronic properties of lead chalcogenides from first principles

✍ Scribed by Hummer, Kerstin; Grüneis, Andreas; Kresse, Georg

Book ID
115540836
Publisher
The American Physical Society
Year
2007
Tongue
English
Weight
310 KB
Volume
75
Category
Article
ISSN
1098-0121

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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