Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends

By Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer. 2007

191 citations recorded by the source corpus.

Subfields: Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/2357fe6f930f9e1404304800b97f3168f6085ed7

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Geophysics

1. Fritz Körmann
2. Yuji Ikeda
3. Blazej Grabowski

In Materials Chemistry

1. Fritz Körmann
2. Yuji Ikeda
3. Blazej Grabowski

Citations in the corpus

• Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys (2019, background): “For selected unaries and ordered compounds, LDA and GGA (partly including the +U correction) have been shown to provide an ab initio confidence interval for experimental materials properties [48-51].”
• Ab initio calculations of grain boundaries in bcc metals (2016, unknown): “In analogy to what has been observed for cohesive energies [45], LDA [46] gives higher values than PBE [47, 48] or PW91 for the surface energy.”