Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment

6533b832fe1ef96bd129ae29

RESEARCH PRODUCT

Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment

Roberto Dovesi Alexander Platonenko Francesco Silvio Gentile Barbara Panunzi Rosita Diana Ugo Caruso Fabien Pascale

subject

Phase transition isotopic substitution Materials science Physics and Astronomy (miscellaneous)Ferroelectricity CRYSTAL code General Mathematics Isotopic substitution Ab initio MathematicsofComputing_GENERAL 02 engineering and technology Dielectric 010402 general chemistry 01 natural sciences Condensed Matter::Materials Science Phase (matter)Saddle point Computer Science (miscellaneous)Vibrational mode symmetry QA1-939 IR spectrum Basis set Condensed matter physics lithium niobate DFT-simulation :NATURAL SCIENCES::Physics [Research Subject Categories]Lithium niobate 021001 nanoscience & nanotechnology Ferroelectricity ferroelectricity 0104 chemical sciences Hybrid functional Chemistry (miscellaneous)0210 nano-technology Mathematics

description

FSG acknowledges the CINECA award under the ISCRA initiative (HP10BJO47B) for the availability of high-performance computing resources and support.

year	journal	country	edition	language
2021-09-01	Symmetry

10.3390/sym13091650 http://dx.doi.org/10.3390/sym13091650

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