Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "CRYSTAL code"
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Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
(Elsevier B.V., 2019)The vibrational features of eight interstitial nitrogen related defects in silicon have been investigated at the first principles quantum mechanical level by using a periodic supercell approach, a hybrid functionals, an ... -
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 ...