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Now showing items 431-436 of 436
Polaronic distortion and vacancy-induced magnetism in MgO
(2010)
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density
functional theory. For both defects, semilocal exchange correlation functionals such as the local spin ...
In-situ characterisation of one-dimensional plasmonic Ag nanocluster arrays
(2011)
One-dimensional Ag nanoparticle arrays have been grown on step-bunched vicinal Al2O3 in ultrahigh vacuum using deposition at a glancing angle. The structures grown showed a strong optical anisotropy in the visible region ...
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations
(2023)
As the go-to method to solve the electronic structure problem, Kohn-Sham density functional
theory (KS-DFT) can be used to obtain the ground-state charge density, total energy, and several
other key materials’ properties. ...
Description of the buckling of a chain of hard spheres in terms of Jacobi functions
(2022)
A linear chain of hard spheres, confined by a transverse harmonic potential, buckles under compression between two hard walls. Jacobi functions provide exact analytic solutions of a differential equation (related to the ...
Whiskey-phase exfoliation: exfoliation and printing of nanosheets using Irish whiskey
(2019)
Recent advances in the liquid-phase exfoliation (LPE) of layered materials have facilitated significant
progress in the creation of functional inks. While ethanol/water blends have been shown to
yield reasonable nanosheet ...