First-Principles Prediction of Structures and Properties in Crystals

Edited by
October 2019
128 pages
  • ISBN978-3-03921-670-3 (Paperback)
  • ISBN978-3-03921-671-0 (PDF)

This book is a reprint of the Special Issue First-Principles Prediction of Structures and Properties in Crystals that was published in

Chemistry & Materials Science
Environmental & Earth Sciences

The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations.

Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool.

Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.

  • Paperback
© 2019 by the authors; CC BY-NC-ND license
point defects; formation energy; indium arsenide; first-principles; charged defects; Ir-based intermetallics; refractory metals; elastic properties; ab initio calculations; density functional theory; van der Waals corrections; semihard materials; molecular crystals; electronic properties; optical properties; thermoelectricity; semiconductors; electrical engineering; silver; chlorine; learning algorithms; crystal structure; magnetic properties; structure prediction; magnetic materials; genetic algorithm; global optimisation; ab initio; DFT; structural fingerprint; magnetic Lennard–Jones; Heusler alloy; half-Heusler alloy; high-pressure; crystal structure prediction; electronic structure; battery materials; superconductivity; n/a