Sökning: "Quantum Espresso"
Hittade 4 uppsatser innehållade orden Quantum Espresso.
1. First Principles Studies Of 2D Magnets
Kandidat-uppsats,Sammanfattning : The aim of this project is to examine the electric and magneticproperties of three monolayer chromium trihalides when doped withdifferent transitions metals, that is CrXY_6, where X=(Mn,Fe,Co,Ni,V)and Y=(Cl,Br,I). The calculations were made using the software programQuantum Espresso that used density functional theory to solveSchrödinger’s equation. LÄS MER
2. Study on the Electronic Band Structure of the Spinel Superconductor LiTi2O4
Master-uppsats, KTH/Tillämpad fysikSammanfattning : This master’s thesis focuses on investigating the electronic properties of the superconducting spinel compound LiTi2O4 by means of computational and experimental effort. The title compound has been extensively studied in the past years, being the only known superconducting spinel oxide with relatively high Tc = 11.5 K. LÄS MER
3. Everything you wanted to know about the TPA molecule adsorbed on Au(111)
Master-uppsats, Uppsala universitet/MaterialteoriSammanfattning : The electronic properties of Triphenylamine (TPA) in gas phase and adsorbed on gold(111) have been simulated with Quantum Espresso using Density Functional Theory (DFT). To better understand how the presence of a gold surface affects sunlight absorption in the system, partial Density Of States (pDOS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) of the system have been calculated. LÄS MER
4. Elastic properties of Heusler alloys by ab initio theory and lattice dynamics of graphene
Kandidat-uppsats,Sammanfattning : This study investigates elastic properties and lattice dynamics of promising compounds such as Heusler alloys and 2D graphene using Density Functional Theory (DFT). Simulations have been done in the software Quantum Espresso (Q.E) to produce a good model for the different solids. LÄS MER