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- CdTe/CdS (1)
- Density functional theory (DFT) (1)
- Exchangeâ??correlation (XC) functional (1)
- Grain Tracking (1)
- Honeycomb (1)
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- Ionic conduction (1)
- Local scaled self-interaction correction (LSIC) (1)
- Magnetic (1)
- Microstructure analysis (1)
- Microstructure evolution (1)
- Molecular Dynamics (1)
- P2 (1)
- Perdew-Zunger SIC method using the Fermi-Löwdin orbitals (1)
- Quantum mechanical theory (1)
- Solar cell materials (1)
- Vertical detachment energies (VDEs) of ammonia cluster anions (1)
Articles 1 - 5 of 5
Full-Text Articles in Physical Sciences and Mathematics
Computational Study Of Grain Structure Evolution In Cdte/Cds Via Molecular Dynamics, Sharmin Abdullah
Computational Study Of Grain Structure Evolution In Cdte/Cds Via Molecular Dynamics, Sharmin Abdullah
Open Access Theses & Dissertations
Grain structure analysis plays an important role in the identification of grain boundary characteristics, which can affect the efficiency of Cadmium Telluride/Cadmium Sulfide (CdTe/CdS) solar cells since they can act as recombination centers for carriers. Computer simulations such as molecular dynamics (MD) can be a very convenient and cost- effective method of investigating the growth evolution and grain structure of materials. The recently reported and experimentally validated MD simulated growth of polycrystalline CdTe/CdS films shows that these materials mostly consist of zinc blende (ZB) and wurtzite (WZ) structures, along with highly disordered atoms. However, little information about the semiconductor compound …
Sawtooth-Based Chromate Multiferroic - Insight Into Structure And Magnetism, Hector Cein Mandujano
Sawtooth-Based Chromate Multiferroic - Insight Into Structure And Magnetism, Hector Cein Mandujano
Open Access Theses & Dissertations
The coexistence of two order parameters is a particular occurrence in bulk single-phase materials. Such materials possessing (anti)ferromagnetism, ferroelectricity, and ferroelasticity are known as multiferroics. In this work we revisit BeCr2O4, which is one of the oldest material to be studied in this context. Cr3+ occupies octahedral 4a site and Be2+ occupies tetrahedral 4c site in this compound, forming a close packing structure with a 90° and 138° Cr-O-Cr bonds allowing magnetic superexchange interactions. In the present work, BeCr2O4 powder was prepared using solid-state reaction method and the crystal structure was studied in detail using laboratory and synchrotron X-ray diffraction. …
Study Of Weakly Bound Cluster Anions Using Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Study Of Weakly Bound Cluster Anions Using Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Open Access Theses & Dissertations
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical theory to study chemical and materials properties. The practical application of DFT requires an approximation to the exchange–correlation (XC) functional. These approximations suffer from self-interaction errors due to the incomplete cancellation of the self-Coulomb energy with the approximate self-exchange and correlation energy for one-electron densities. Systems with weakly-bound electrons impose great challenges to semi-local density functional approximations. We use recently developed local scaled self-interaction correction (LSIC) by Zope et al and the Perdew-Zunger SIC method using the Fermi-Löwdin orbitals to calculate the vertical detachment energies (VDEs) …
Impact Of Various Hydrophobic Cargoes On The Structural Properties Of Pluronic-F127 Based Micelles Near The Standard Critical Transition Zone, Tahmida Raheen Iqbal
Impact Of Various Hydrophobic Cargoes On The Structural Properties Of Pluronic-F127 Based Micelles Near The Standard Critical Transition Zone, Tahmida Raheen Iqbal
Open Access Theses & Dissertations
Pluronic F-127 is a triblock copolymer (PEO-PPO-PEO) that can form a micelle at critical micelle concentration (CMC). CMC for Pluronic F-127 is 0.7% at 25 0C. Micelles are lipid molecules that can arrange themselves in a spherical form in an aqueous solution with a hydrophobic core and hydrophilic shell. Pluronic F-127 can encapsulate poor water-soluble drugs and administrate the medicine to the targeted area with a controlled drug release rate and low toxicity. The purpose of this study is to understand the structural variation in Pluronic F-127 micelles after loading with different hydrophobic cargoes (alkanes, fatty acids, anticancer therapeutic agents). …
A Study Of The Frustrated Honeycomb Battery Material Na2ni2teo6, Nathan Christopher Episcopo
A Study Of The Frustrated Honeycomb Battery Material Na2ni2teo6, Nathan Christopher Episcopo
Open Access Theses & Dissertations
The P2-type layered hexagonal compound Na2Ni2TeO6 with Ni2+ on a honeycomb lattice was synthesized by the standard solid-state route. Structural characterization chemical phase purity was confirmed by Rietveld refinement of laboratory and synchrotron data. The crystal structure refines well in the P63/mcm space group. Single crystal growth trials using the self-flux-melt method were conducted with limited success. The magnetic transition temperature pertaining to Ni2+ lattice was confirmed by analysis of specific heat capacity to be . The magnetic susceptibility remains largely unchanged in magnetic field of and external pressure of . There is an almost linear response in isothermal magnetization …