Computational procedure to an accurate DFT simulation to solid state systems
Impact
![Google Scholar](/xmlui/themes/Mirage2/images/uji/logo_google.png)
![Microsoft Academico](/xmlui/themes/Mirage2/images/uji/logo_microsoft.png)
Metadata
Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadata
Title
Computational procedure to an accurate DFT simulation to solid state systemsAuthor (s)
Date
2019-12Publisher
ElsevierISSN
0927-0256Bibliographic citation
GOMES, Eduardo O., et al. Computational procedure to an accurate DFT simulation to solid state systems. Computational Materials Science, 2019, vol. 170, p. 109176Type
info:eu-repo/semantics/articlePublisher version
https://www.sciencedirect.com/science/article/pii/S0927025619304756Version
info:eu-repo/semantics/submittedVersionSubject
Abstract
The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to ... [+]
The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform such computational simulations. Although several studies have shown that the characteristics of certain classes of materials can be represented with great precision, it is still necessary to improve the methods and strategies in order to achieve more realistic computational modeling. In the present work, strategies are reported in a systematic way for the accurate representation of crystalline systems. The crystalline compound chosen for the study as a case test was BaMoO4, both because of its potential technological application and because of the low accuracy of the simulations previously reported in the literature. The computational models were carried out with the B3LYP and WC1LYP functionals selected from an initial set containing eight hybrid functionals in conjunction with an all-electron basis set. Two different strategies were applied for improving the description of the initial models, both involving atomic basis set optimization and Hartree-Fock exchange percentage adjustment. The results obtained with the two strategies show a precision of structural parameters, band gap energy, and vibrational properties never before presented in theoretical studies of BaMoO4. Finally, a flowchart of good calculation practices is elaborated. This can be of great value for the organization and conduction of calculations in new research. [-]
Is part of
Computational Materials Science, 2019, vol. 170Investigation project
National Council for Scientific and Technological Development (CNPq): 432242/2018-0; CAPES: 787027/2013 8881.068492/2014-01; Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP): 2013/07296-2 2016/07476-9; Generalitat Valencia: 2018/Rights
Copyright © Elsevier B.V.
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
This item appears in the folowing collection(s)
- QFA_Articles [825]