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Title: Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles

Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory.
Authors:
 [1] ;  [2] ; ORCiD logo [3] ; ORCiD logo [4] ;  [5] ;  [5] ;  [5] ; ORCiD logo [4]
  1. Centro de Investigación y Estudios Avanzados del IPN, Querétaro, Mexico
  2. Physique Théorique des Matériaux, Université de Liège, B-4000 Sart-Tilman, Belgium, Department of Physics
  3. CONACYT – División de Materiales Avanzados, IPICYT, Camino a la presa San José 2055, S.L.P. 78216, Mexico
  4. Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla, Apdo. Postal J-39, Puebla, Pue. 72570
  5. CNRS, Laboratoire de Gélogie de Lyon UMR CNRS 5276, Ecole Normale Supérieure de Lyon, Site Monod, 69364 Lyon Cedex 07
Publication Date:
Grant/Contract Number:
DOE DE-SC0016176
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 26; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1455083

Treviño, P., Garcia-Castro, A. C., López-Moreno, S., Bautista-Hernández, A., Bobocioiu, E., Reynard, B., Caracas, R., and Romero, A. H.. Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles. United Kingdom: N. p., Web. doi:10.1039/C8CP02490A.
Treviño, P., Garcia-Castro, A. C., López-Moreno, S., Bautista-Hernández, A., Bobocioiu, E., Reynard, B., Caracas, R., & Romero, A. H.. Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles. United Kingdom. doi:10.1039/C8CP02490A.
Treviño, P., Garcia-Castro, A. C., López-Moreno, S., Bautista-Hernández, A., Bobocioiu, E., Reynard, B., Caracas, R., and Romero, A. H.. 2018. "Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles". United Kingdom. doi:10.1039/C8CP02490A.
@article{osti_1455083,
title = {Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles},
author = {Treviño, P. and Garcia-Castro, A. C. and López-Moreno, S. and Bautista-Hernández, A. and Bobocioiu, E. and Reynard, B. and Caracas, R. and Romero, A. H.},
abstractNote = {Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory.},
doi = {10.1039/C8CP02490A},
journal = {Physical Chemistry Chemical Physics},
number = 26,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

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