Konu "Ab initio" için WoS İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 3, listelenen: 1-3
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Amorphous silicon hexaboride: a first-principles study
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2018)We report for the first time the atomic structure, electronic structure and mechanical properties of amorphous silicon hexaboride (a-SiB6) based on first-principles molecular dynamics simulation. The a-SiB6 model is generated ... -
Atomic structure of amorphous CdO from first principles simulations
(ELSEVIER, 2015)Amorphous CdO (a-CdO) is obtained by cooling the liquid at a sufficiently fast cooling rate using first-principles simulations. The topology of the amorphous model is examined using a variety of analyzing techniques. The ... -
Possible boron-rich amorphous silicon borides from ab initio simulations
(SPRINGER, 2023)ContextBy means of ab initio molecular dynamics simulations, possible boron-rich amorphous silicon borides (BnSi1-n, 0.5 <= n <= 0.95) are generated and their microstructure, electrical properties and mechanical characters ...