Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00577189" target="_blank" >RIV/68378271:_____/23:00577189 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1103/PhysRevB.108.144108" target="_blank" >https://doi.org/10.1103/PhysRevB.108.144108</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.108.144108" target="_blank" >10.1103/PhysRevB.108.144108</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results

Popis výsledku v původním jazyce

Recently, the emergence of polarity of so-called hard antiphase boundaries in strontium titanate was investigated using atomistic simulations based on machine-learned force fields. Comparing the resulting order parameter (OP) and polarization profiles to those obtained from numerical solutions based on a well-established Landau-Ginzburg-Devonshire (LGD) parametrization produces good agreement of the structural OP amplitudes but fails dramatically in reproducing the shape and pressure behavior of the domain wall (DW) polarization. A semiquantitative agreement can be restored by adding so-called rotopolar couplings to the LGD potential and by considering the effects of nuclear quantum fluctuations. Our results illustrate the importance of accounting for nuclear quantum effects beyond standard atomistic approaches in the investigation of DW properties.

Název v anglickém jazyce

Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results

Popis výsledku anglicky

Recently, the emergence of polarity of so-called hard antiphase boundaries in strontium titanate was investigated using atomistic simulations based on machine-learned force fields. Comparing the resulting order parameter (OP) and polarization profiles to those obtained from numerical solutions based on a well-established Landau-Ginzburg-Devonshire (LGD) parametrization produces good agreement of the structural OP amplitudes but fails dramatically in reproducing the shape and pressure behavior of the domain wall (DW) polarization. A semiquantitative agreement can be restored by adding so-called rotopolar couplings to the LGD potential and by considering the effects of nuclear quantum fluctuations. Our results illustrate the importance of accounting for nuclear quantum effects beyond standard atomistic approaches in the investigation of DW properties.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

108

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

144108

Kód UT WoS článku

001089582100005

EID výsledku v databázi Scopus

2-s2.0-85177619629