6533b853fe1ef96bd12acb93
RESEARCH PRODUCT
The quantum paraelectric phase of SrTiO$_3$ from first principles
Dongbin ShinAngel RubioAngel RubioSimone LatiniChristian SchäferUmberto De GiovanniniUmberto De GiovanniniHannes HübenerShunsuke A. SatoShunsuke A. Satosubject
PhysicsCondensed Matter - Materials ScienceCondensed matter physicsAb initioLattice (group)Materials Science (cond-mat.mtrl-sci)FOS: Physical sciencesCavity material02 engineering and technologySoft modes021001 nanoscience & nanotechnology01 natural sciencesFerroelectricitySettore FIS/03 - Fisica Della MateriaCondensed Matter::Materials Science0103 physical sciencesDensity functional theory010306 general physics0210 nano-technologyGround stateQuantumQuantum fluctuationdescription
We demonstrate how the quantum paraelectric ground state of SrTiO$_3$ can be accessed via a microscopic $ab~initio$ approach based on density functional theory. At low temperature the quantum fluctuations are strong enough to stabilize the paraelectric phase even though a classical description would predict a ferroelectric phase. We find that accounting for quantum fluctuations of the lattice and for the strong coupling between the ferroelectric soft mode and lattice elongation is necessary to achieve quantitative agreement with experimental frequency of the ferroelectric soft mode. The temperature dependent properties in SrTiO$_3$ are also well captured by the present microscopic framework.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-08-10 |