WebJul 21, 2009 · Density functional theory based first-principle calculation of Nb-doped anatase TiO2 and its interactions with oxygen vacancies and interstitial oxygen Authors Hideyuki Kamisaka 1 , Taro Hitosugi , Takahiro Suenaga , Tetsuya Hasegawa , Koichi Yamashita Affiliation WebApr 27, 2024 · In this study, the sensing behaviour of monolayered silicon carbide (SiC) towards toxic gases (CO, CO 2, H 2 S, HF, NH 3, NO, NO 2, PH 3, SO 2) was examined using the density functional theory (DFT) calculations.The molecular electrostatic potential surfaces, highest occupied molecular orbitals (HOMO) - lowest unoccupied molecular …
density functional theory - What are "first principles" calculations
WebHole polarons and defect-bound exciton polarons in lithium niobate are investigated by means of density-functional theory, where the localization of the holes is achieved by applying the +U approach to the oxygen 2p orbitals. We find three principal configurations of hole polarons: (i) self-trapped holes localized at displaced regular oxygen atoms and (ii) … WebFeb 12, 2024 · First‐Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd‐Based High‐Entropy‐Alloy … im scared for my first wax legs
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WebJan 16, 2024 · First-principles Density Functional Theory Elucidation of the Hydrogen Evolution Reaction on TM-promoted TiC 2 (TM=Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au) Hengquan Guo, Hengquan Guo. School of Chemical Engineering, Pusan National University, 2, Busandaehak-ro 63 beon-gil, Geumjeong-gu, Busan, 46241, Republic of … WebJul 21, 2009 · The structure and electronic properties of Nb-doped anatase (TNO) were studied from first principles using the density functional theory based band structure … WebJan 23, 2014 · In this paper, the generalized stacking fault (GSF) energies in different slip planes of TiN and MgO are calculated using highly reliable first-principles density functional theory (DFT) calculations. During DFT calculations, the issue of different ways to calculate the GSF energetics in ceramic materials containing more than one element … imscared free