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Full-Text Articles in Engineering Science and Materials
Studies On Atomic And Molecular Properties Using Locally Scaled And Perdew-Zunger Self-Interaction Corrected Density Functional Approximations, Philip Adeniyi Oyedele
Studies On Atomic And Molecular Properties Using Locally Scaled And Perdew-Zunger Self-Interaction Corrected Density Functional Approximations, Philip Adeniyi Oyedele
Open Access Theses & Dissertations
This thesis examines some properties of atoms and molecules using one-electron self-interaction-correction (SIC) methods such as the Perdew-Zunger SIC (PZSIC) and the locally scaled SIC method of Zope and coworkers within the Fermi-Lowdin SIC formal- ism. The accuracy of electron density is examined by comparing moments of the den- sity, ⟨r^n⟩ = ∫ ρ(r)rndτ = ∫ ∞ 0 4πr2ρ(r)rndr (n = −2, −1, 0, 1, 2, 3) with the corresponding available values from the Coupled cluster (CC) singles, doubles, and perturbative triples (CCSD(T)) method. Three test sets are considered: boron through neon neutral atoms, two and four electron cations, and …
An Ab-Initio Study Of The Elastic Properties Of Important Group Iv Diborides At High Temperatures, Manny Gonzales
An Ab-Initio Study Of The Elastic Properties Of Important Group Iv Diborides At High Temperatures, Manny Gonzales
Open Access Theses & Dissertations
Presented is an ab-initio Molecular Dynamics (MD) study, employing the Density Functional Theory (DFT), of the lattice parameter, thermal expansion coefficients and elastic constants of ZrB2, TiB2 and HfB2 as a function of temperature. The MD trajectories provide the equilibrium lattice parameters at finite temperatures, and the gradient of the energy from these equilibrium solutions is then used to calculate the components of the stiffness tensor. The results for ZrB2 are shown to agree well with reported experimental results for the lattice parameters and elastic constants as a function of temperature.