Article (Scientific journals)
Optimized Methodology for the Calculation of Electrostriction from First-Principles
Tanner, Daniel; Bousquet, Eric; Janolin, Pierre-Eymeric
2021In Small, p. 2103419
Peer reviewed
 

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Keywords :
electrostriction; DFT; electromechanical
Abstract :
[en] In this work a new method for the calculation of the electrostrictive proper- ties of materials using density functional theory is presented. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical responses (stress or strain) to applied electric stimulus (elec- tric or polarization fields) to the strain or stress dependence of its dielec- tric susceptibility or stiffness tensors. Comparing with current finite-field methodologies for the calculation of electrostriction, it is demonstrated that this presented methodology offers significant advantages of effi- ciency, obustness, and ease of use. These advantages render tractable the high throughput theoretical investigation into the largely unknown electrostrictive properties of materials, and the microscopic origins of giant electrostriction.
Research center :
PhyTheMa
Disciplines :
Physics
Author, co-author :
Tanner, Daniel ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Bousquet, Eric  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Janolin, Pierre-Eymeric;  CentraleSupélec > SPMS
Language :
English
Title :
Optimized Methodology for the Calculation of Electrostriction from First-Principles
Publication date :
2021
Journal title :
Small
Publisher :
Wiley
Pages :
2103419
Peer reviewed :
Peer reviewed
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif
Name of the research project :
MEGAEM
Funders :
Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under Grant No. 2.5020.11 and by the Walloon Region
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