Density functional theory in materials science

Abstract

Materials science is a highly interdisciplinary field. It is devoted to the understanding of the relationship between (a) fundamental physical and chemical properties governing processes at the atomistic scale with (b) typically macroscopic properties required of materials in engineering applications. For many materials, this relationship is not only determined by chemical composition, but strongly governed by microstructure. The latter is a consequence of carefully selected process conditions (e.g., mechanical forming and annealing in metallurgy or epitaxial growth in semiconductor technology). A key task of computational materials science is to unravel the often hidden composition–structure–property relationships using computational techniques. The present paper does not aim to give a complete review of all aspects of materials science. Rather, we will present the key concepts underlying the computation of selected material properties and discuss the major classes of materials to which they are applied. Specifically, our focus will be on methods used to describe single or polycrystalline bulk materials of semiconductor, metal or ceramic form.

Simulated doping of Si from first principles using pseudoatoms

“…Indeed, simulation of defects in general and doping in particular has recently been pointed out as an ongoing challenge in computational materials science. 11 Because doping does not significantly alter the chemical and crystalline host properties, in many cases pertinent physics can be well captured even in a simulation involving an intrinsic semiconductor. 4,5,8 For example, the space charge region (SCR) that develops at semiconductor surfaces is often on the order of micrometers for moderately doped semiconductors.…”

The half-metallic ferromagnetism character in Be1−V Y (Y=Se and Te) alloys: An ab-initio study

“…Recent researches in the field of materials science [50][51][52] have demonstrated that density functional theory (DFT) provides the best means for predicting solid state properties of materials close to experimental observations [53]. In this study, we use DFT based on the all-electron FPÀ LAPWþlo method, as implemented in the WIEN2K package [54], to investigate the structural, electronic and magnetic properties of Vanadium doped BeS and BeTe with concentration (x¼ 0, 0.25, 0.50, 0.75 and 1.0).…”

MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code

“…Potentials produced by the code are directly usable with the LAMMPS [8] or Camelion [9] molecular-dynamics packages.…”

“…In spite of its wide-ranging successes however [9], DFT is limited to relatively small system sizes (typically less than 1000 atoms) and time-scales. This renders the method inappropriate for modelling many atomistic processes, including for example fracture or the dynamics of dislocation interactions, where realism is only achieved when millions of atoms are considered.…”