Predicted IR spectra of PZO phonons

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F15%3A00235959" target="_blank" >RIV/68407700:21340/15:00235959 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Predicted IR spectra of PZO phonons
Original language description
Theoretical computations within a density functional theory (DFT)-implemented software have been performed to obtain eigenenergies and eigendisplacements of each normal mode of the low-temperature phase and their properties were explored. We present thecomputed theoretical infrared (IR) spectra as well as the graphs to compare the orhorhombic AFE mode structure with the cubic paraelectric (PE) one. These results were gained using the shell-model-optimized structure and interatomic forces as an input for the PHONON program package. Theoretical (IR) spectra were computed using both isotropic cubic and unisotropic orthorhombic Born effective charges (BEC). This physical quantity is not easy to grasp and express its physical meaning, especially for crystals with complex structure. BECs are strongly dependent on the stucture and that consequently affects IR spectra.
Czech name
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Czech description
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Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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