Ferroelectric, quantum paraelectric, or paraelectric? Calculating the evolution from BaTiO_{3} to SrTiO_{3} to KTaO_{3} using a single-particle quantum mechanical description of the ions
We present an inexpensive first-principles approach for describing quantum paraelectricity that combines density functional theory (DFT) treatment of the electronic subsystem with quantum mechanical treatment of the ions through solution of the single-particle Schrödinger equation with the DFT-calcu...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2022-07-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.4.033020 |