Melting Si: Beyond Density Functional Theory

Author(s)
Florian Dorner, Zoran Sukurma, Christoph Dellago, Georg Kresse
Abstract

The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatment of local as well as nonlocal many body correlation effects of the electrons. We predict a melting temperature of about 1735 and 1640 K without and with core polarization effects, respectively. Both values are within 3% of the experimental melting temperature of 1687 K. In comparison, the commonly used gradient approximation to density functional theory predicts a melting point that is 200 K too low, and hybrid functionals overestimate the melting point by 150 K. We correlate the predicted melting point with the energy difference between cubic diamond and the beta-tin phase of silicon, establishing that this energy difference is an important benchmark for the development of approximate functionals. The current results demonstrate that the RPA can be used to predict accurate finite temperature properties and underlines the excellent predictive properties of the RPA for condensed matter.

Organisation(s)
Computational Materials Physics, Computational and Soft Matter Physics
External organisation(s)
Universität Wien
Journal
Physical Review Letters
Volume
121
No. of pages
5
ISSN
0031-9007
DOI
https://doi.org/10.1103/PhysRevLett.121.195701
Publication date
11-2018
Peer reviewed
Yes
Austrian Fields of Science 2012
Materials physics, Condensed matter
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/melting-si-beyond-density-functional-theory(4e63468f-c7d6-4b2f-9a2f-8c54d1290924).html