First Principles Computations of Second-Order Elastic Constants (SOEC) and Equations of State of Rutile TiO2
Joint Authors
Narejo, Ghous
Perger, Warren F.
Source
Physics Research International
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-09-06
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
First principles computations of second-order elastic constants (SOECs) and bulk moduli (B) are carried out by ELASTCON and equation of state (EOS) programs.
Computational results of lattice parameters, elastic constants, and bulk moduli are obtained with a wide variety of potentials and a limited combination of basis sets and are compared with computational and experimental results by other researchers in the field.
DFT hybrid potentials provided the best comparison with the experiment.
American Psychological Association (APA)
Narejo, Ghous& Perger, Warren F.. 2011. First Principles Computations of Second-Order Elastic Constants (SOEC) and Equations of State of Rutile TiO2. Physics Research International،Vol. 2011, no. 2011, pp.1-7.
https://search.emarefa.net/detail/BIM-479499
Modern Language Association (MLA)
Narejo, Ghous& Perger, Warren F.. First Principles Computations of Second-Order Elastic Constants (SOEC) and Equations of State of Rutile TiO2. Physics Research International No. 2011 (2011), pp.1-7.
https://search.emarefa.net/detail/BIM-479499
American Medical Association (AMA)
Narejo, Ghous& Perger, Warren F.. First Principles Computations of Second-Order Elastic Constants (SOEC) and Equations of State of Rutile TiO2. Physics Research International. 2011. Vol. 2011, no. 2011, pp.1-7.
https://search.emarefa.net/detail/BIM-479499
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-479499
