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Electronic structures and magnetic properties of iron in various magnetic states and structural phases

Creator:

Peng, Songshi S.

Abstract:

Total energy calculations based on density functional theory are generally a good approach to obtain the properties of solids. The local density approximation (LDA) is widely used for calculating the ground state properties of electronic systems; for excited states the errors are in general unknown. The important aspects of LDA...

Resource Type:

Dissertation
Breaking of spherical symmetry in electronic structure, free and immersed atoms in an electron gas

Creator:

Dorsett, Skye Forrest

Abstract:

Total electronic energies are calculated numerically for free and singly-ionized He, Li, C, and Ne atoms using density functional theory. Immersion energies are calculated for a single C impurity atom embedded or absorbed into a charge-neutral system composed of a free-electron gas with uniform positive background, also called 'jellium'. Nonspherical...

Resource Type:

Dissertation