Open Access. Powered by Scholars. Published by Universities.®

Physics Commons

Open Access. Powered by Scholars. Published by Universities.®

Density functional theory

Condensed Matter Physics

Theses and Dissertations

Articles 1 - 2 of 2

Full-Text Articles in Physics

Two-Dimensional Crystal Phases Of Graphene Monoxide & Interaction Of Lithium With Graphene Monoxide, Danylo Radevych Aug 2023

Two-Dimensional Crystal Phases Of Graphene Monoxide & Interaction Of Lithium With Graphene Monoxide, Danylo Radevych

Theses and Dissertations

This work explores the possible existence, properties, and potential applications of different polytypes of graphene monoxide (GmO) - two-dimensional crystalline monolayers composed of equal numbers of O and C atoms. In addition to previously experimentally discovered and theoretically modeled α phase, prediction and discovery of the second phase - β-GmO - is reported along with evaluation of six other possible phases. Structural parameters, electronic and mechanical properties of all the phases, including α-GmO, are determined using density functional calculations and compared. It is suggested that multiple phases of GmO can co-exist in the same composite, and developing a synthesis process …


Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss Jan 2021

Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss

Theses and Dissertations

Warm dense plasma is the matter that exists, roughly, in the range of 10,000 to 10,000,000 Kelvin and has solid-like densities, typically between 0.1 and 10 grams per centimeter. Warm dense fluids like hydrogen, helium, and carbon are believed to make up the interiors of many planets, white dwarfs, and other stars in our universe. The existence of warm dense matter (WDM) on Earth, however, is very rare, as it can only be created with high-energy sources like a nuclear explosion. In such an event, theoretical and computational models that accurately predict the response of certain materials are thus very …