We propose a structural model for decagonal Al-Cu-Co quasicrystals based upon exis experimental diffraction data supplemented by total energy calculations. The model is a decoratio tiles related to… (More)

Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties.… (More)

M. Mihalkovič, I. Al-Lehyani, E. Cockayne, C.L. Henley, N. Moghadam, J.A. Moriarty, Y. Wang, M. Widom, 1 Institute fur Physik, Technische Universität Chemnitz, D-09107 Germany 2 Institute of Physics,… (More)

The development of sorbents for next-generation CO(2) mitigation technologies will require better understanding of CO(2)/sorbent interactions. Among the sorbents under consideration are… (More)

Molecular dynamics simulations of first-principles-based effective Hamiltonians for Pb(Sc{1/2}Nb{1/2})O(3) under hydrostatic pressure and for Pb(Mg{1/3}Nb{2/3})O(3) at ambient pressure show clear… (More)

A method for the calculation of the temperature dependence of dielectric and piezoelectric responses, based on the use of a first-principles effective Hamiltonian, is described. Results are presented… (More)

We perform ab initio total energy calculations for approximants to a model of decagonal Al–Co–Cu. These calculations support previously proposed chemical ordering of Co and Cu atoms along tile edges.… (More)

Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H2O per Cu ion, is studied via density functional theory at the meta-GGA + U level. The stable… (More)

We use first-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a function of temperature, pressure, and cell… (More)