Results 21 to 30 of about 166,181 (310)
DFT calculations of Cu doped TiO2 ferromagnetic study [PDF]
E3S Web of Conferences, 2023 There is still some controversy about the room-temperature ferromagnetism generated by transition metal-doped TiO2 and its magnetic generation. In this paper, the samples with different doping ratio were prepared to verify the magnetism of doped TiO2 ...
Wu Biao, Wu Jiang
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DFT Calculation of Carbon-Doped TiO2 Nanocomposites
Materials, 2023 Titanium dioxide (TiO2) has been proven to be an excellent material for mitigating the continuous impact of elevated carbon dioxide concentrations. Carbon doping has emerged as a promising strategy to enhance the CO2 reduction performance of TiO2. In this study, we investigated the effects of carbon doping on TiO2 using density functional theory (DFT ...
Kim Robert Gustavsen +5 more
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Advanced Science, 2020 While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first‐principles implementations of the nonequilibrium Green's function (NEGF) formalism, seeking an alternative picture can be beneficial
Juho Lee, Han Seul Kim, Yong‐Hoon Kim
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VASProcar v1.1.18.16 - Python tools for DFT calculations
, 2023 <p><strong>VASProcar Copyright (C) 2023 - GNU GPL-3.0 license</strong></p><p>----------------------------------------------------------------------------------------------------------------------------
R. P. Maciel, A. L. Araújo
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npj Computational Materials, 2023 Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with
Danny Broberg +12 more
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Structure determination of Au on Pt(111) surface:LEED, STM and DFT Study [PDF]
, 2015 Low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and density functional theory (DFT) calculations have been used to investigate the atomic and electronic structure of gold deposited (between 0.8 and 1.0 monolayer) on the Pt(111)
Paweł Jóźwik +9 more
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Dirac Cone Formation in Single-Component Molecular Conductors Based on Metal Dithiolene Complexes
Magnetochemistry, 2023 Single-component molecular conductors exhibit a strong connection to the Dirac electron system. The formation of Dirac cones in single-component molecular conductors relies on (1) the crossing of HOMO and LUMO bands and (2) the presence of nodes in the ...
Reizo Kato, Takao Tsumuraya
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Probing magnetic order in EELS of chromite spinels using both multiple scattering (FEFF8.2) and DFT (WIEN2k) [PDF]
, 2010 The electron energy loss near edge structure on the O K-edge from chromite spinels contains fine structure from the hybridisation of the O p-orbitals and the Cr d-orbitals.
McComb, D.W. +2 more
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Polydiphenylenephthalide: Optical Spectroscopy and DFT Calculations
Medžiagotyra, 2011 The results of spectral and luminescent studies of polydiphenylenphthalide (PDF) solutions and thin films as well as molecule structure and its energy levels DFT modelling within the Gaussian-03 software package are presented. It is shown that structural
Alexander KUKHTA +2 more
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EXAFS, DFT, light-induced nucleobase binding, and cytotoxicity of the photoactive complex cis-[Ru(bpy)2(CO)Cl]+ [PDF]
, 2010 The aqueous photochemistry of cis-[Ru(bpy)2(CO)Cl]+ (1) was investigated at 310 K and under visible light (white) irradiation by NMR and ESI-HR-MS. Complex 1 releases a Cl ligand, coordinates a solvent molecule, and forms the complex cis-[Ru(bpy)2(CO ...
Gianolio, Diego +21 more
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