ПросмотрB6 – LU institūti un aģentūras / Institutes and agencies of the UL по теме "DFT-simulation"
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Vibrational analysis of paraelectric–ferroelectric transition of linbo3: An ab-initio quantum mechanical treatment
(MDPI, 2021)The phase transitions between paraelectric (PE) and ferroelectric (FE) isomorph phases of LiNbO3 have been investigated quantum mechanically by using a Gaussian-type basis set, the B3LYP hybrid functional and the CRYSTAL17 ...