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This content will become publicly available on June 5, 2019

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 Volume: 20; Journal Issue: 26; Related Information: CHORUS Timestamp: 2018-07-04 05:43:40; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1455083