DFT + UDensity functional theory calculations corrected by on-site Coulomb interactions have been performed on CeO2(111) surfaces doped with three different …doi:10.1016/j.apsusc.2017.09.120[ Jing WangXue-Qing Gong]Applied Surface Science...
cobalt, resulting in smaller nanoparticles with simultaneous improvement of the magnetic properties: up to fourteen-fold increase in MRI contrast and a fourfold enhancement in hyperthermic effects [8], [9]. However, despite these major advances, the overall efficacy of (doped) magnetite is still in...
A 2D-3D structure transition of gold clusters on CeO2-X(111) surfaces and its influence on CO and O2 adsorption: a comprehensive DFT + U investigation. A 2D-3D structure transition of gold clusters on Ce O2-X (111)surfaces and its influence on CO and O2 adsorption:a comprehensive DFT+...
it usually fails for strongly correlated materials. A popular solution is to use the Hubbard correction to treat strongly correlated electronic states. Unfortunately, the values of the HubbardUandJparameters are initially unknown, and they can vary from one material to another. In this...
MXene, a new member of 2D material, unites the eminence of hydrophilicity, large surface groups, superb flexibility and excellent conductivity. Because of its prodigious characteristics, MXene has gained much approbation among researchers worldwide. MXene’s noteworthy features, such as its electrical...
Qu X, Alvarez PJJ, Li Q (2013) Applications of nanotechnology in water and wastewater treatment. Water Res 47(12):3931–3946 ArticleCASGoogle Scholar Raza A et al (2019) Enhanced industrial dye degradation using Co doped in chemically exfoliated MoS2 nanosheets. Appl Nanosci 10(5):1535–1544...
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DFT+U理论 入一个Hubbard模型中的原子占据位(on-site)库仑排斥项,这就是通常说的DFT+U方法,它是一种类似与Hartree-Fock平均场的方法。DFT+U方法是Anisimov等人在1991年建立的。Anisimov等人发现在传统的L(S)DA中,只包括了由Hund规则对应的交换参数J,而在Mott绝缘体体系中起决定作用的应当是Hubbard参数U,U通常比...