We perform high quality, first principles calculations of the properties of Pb and Tl isolated monolayers. Among these, we consider the equilibrium lattice constant, the two dimensional compressibilities and the electronic density. Comparison is made with previous results obtained using more simplified models. The present results represent an improvement concerning the calculated compressibilit...

A method of calculating inductances based on first principles is presented, which has the advantage over the more popular simulators in that fundamental formulas are explicitly used so that a deeper understanding of the inductance calculation is obtained with no need for explicit discretization of the inductor. It also has the advantage over the traditional method of formulas or table lookups i...

Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory”, where materials could be designed from first-principles without relying on experimental input. Although the formalism that allows the calculation of solid state phase diagrams from first principles is well established, its practical imp...

Submitted for the MAR11 Meeting of The American Physical Society First-Principles Calculations of Graphene Nanomesh WILLIAM OSWALD, ZHIGANG WU, Colorado School of Mines — Graphene has recently attracted intensive attentions owing to its remarkable structural and electronic properties and its significant potential for applications in electronic and optoelectronic devices for size miniaturization...

The tight-binding method attempts to represent the electronic structure of condensed matter using a minimal atomic-orbital like basis set. To compute tight-binding overlap and Hamiltonian matrices directly from first-principles calculations is a subject of continuous interest. Usually, first-principles calculations are done using a large basis set or long-ranged basis set (e.g. muffin-tin orbit...

Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100). Then, first principles semiclassical vibrational ...