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Study of thermal properties of graphene-based structures using the force constant method

✍ Scribed by Hossein Karamitaheri; Neophytos Neophytou; Mahdi Pourfath; Hans Kosina

Book ID
113068355
Publisher
Springer
Year
2011
Tongue
English
Weight
520 KB
Volume
11
Category
Article
ISSN
1569-8025

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The problems of the accuracy of quantum-mechanical calculations of third-order energy derivatives with respect to coordinates (cubic constants), the transferability of these constants, and their scaling according to Pulay's hypothesis are discussed.