Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 3 of 3 for “"First principle study"”.
-
First principle study of Nax[TiyZnzMnw]O2 as a cathode material for sodium-ion batteries
… anode, and electrolyte materials. In this study, first- principles method based on the density functional theory was used to investigate the structural, electronic, mechanical and thermodynamics properties of Na intercalated electrode material NaxMnO2 electrode materials doped with Titanium …
-
DESCRIPTION OF POLARONS IN LAYERED TRANSITION METAL OXIDES USING THE r2SCAN DENSITY FUNCTIONAL WITH FULLY NONLOCAL CORRECTIONS AND EFFECT OF STRAIN ON THE BAND GAP OF MONOLAYER MOLYBDENUM DISULFIDE
… accurately describes defects in materials. Our study on small polaron defects in layered transition-metal oxides demonstrates this. Using literature values for U and Ud, we investigated birnessite (KnMnO2, n = 0.03) and KnNiO2, n = 0.03. With one K atom intercalated in a supercell, both …
-
Atomic structure and defects of III-V compound semiconductor strained-layer-superlattices for infrared detection
… Among the results obtained by this research, first of all, a newly developed pattern recognition method revealed asymmetric interfacial sharpness and chemical intermixing in InAs/GaSb T2SL. A correlative study with atom probe tomography (APT) demonstrates segregation of Ga, In, and Sb, which …