Landau-Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00505530" target="_blank" >RIV/68378271:_____/19:00505530 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1007/s10853-019-03439-2" target="_blank" >https://doi.org/10.1007/s10853-019-03439-2</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10853-019-03439-2" target="_blank" >10.1007/s10853-019-03439-2</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Landau-Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles

Popis výsledku v původním jazyce

A general approach for fitting Landau–Devonshire thermodynamic potentials directly from first principles is developed for simple displacive ferroelectric perovskite materials. As the first step, a PbTiO3 potential is parameterized completely from density functional theory calculations as a test case, under the only assumption that the transition between the non-polar and polar phases is of first order. The utility of this approach is assessed by comparing quantities characterizing the phase transition, dielectric and piezoelectric properties and equibiaxial strain–temperature phase diagrams with the predictions of several thermodynamic potentials parameterized from experimental data.

Název v anglickém jazyce

Landau-Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles

Popis výsledku anglicky

A general approach for fitting Landau–Devonshire thermodynamic potentials directly from first principles is developed for simple displacive ferroelectric perovskite materials. As the first step, a PbTiO3 potential is parameterized completely from density functional theory calculations as a test case, under the only assumption that the transition between the non-polar and polar phases is of first order. The utility of this approach is assessed by comparing quantities characterizing the phase transition, dielectric and piezoelectric properties and equibiaxial strain–temperature phase diagrams with the predictions of several thermodynamic potentials parameterized from experimental data.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Materials Science

ISSN

0022-2461

e-ISSN

—

Svazek periodika

54

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

20

Strana od-do

8381-8400

Kód UT WoS článku

000461787500024

EID výsledku v databázi Scopus

2-s2.0-85062475398