Paper detail

The modified Becke-Johnson potential analyzed

Recently in the Wien2k code, the modified Becke-Johnson potential (mBJLDA) was implemented. As the authors [{\em Phys.Rev.Lett.} 102, 226401 (2009)] point, this potential reproduces the band gap of semiconductors with improved accuracy. In this paper we present our analysis of this potential in two directions. First, we checked whether this potential reproduces the band structure for metals, an analysis that lacked in the literature. We calculated the band gap of a group of semiconductors. We observed that the Linear Density Approximation (LDA) give rise to a shorter lattice constant as compared to experiment. The Generalized Gradient Approximation behaves oppositely. Using the average, $a_{Avg}$, in the mBJLDA potential, we obtained a closer to experiment value for the gap. We conclude that the new mBJLDA potential represent an important improvement as compared to the results from the previous version of the Wien2k code. Also the mBJLDA potential can be a very useful tool for the theoretical study of complex systems containing semiconductor compounds such as surfaces, superlattices and interfaces.

preprint2013arXivOpen access
0citations
0reviews
0saves
Nocode
Nodataset
0institutions

Next steps

Decide what to do with this paper

Use like or dislike for the fast social read. The more specific scholarly feedback stays available below when needed.

Log in to curate

Reading frame

Keep the important context close to the paper

Keep the important signals around this paper in one place: votes, save state, collection context, reviews and the metadata you need before deciding what to do next.

Institutions

Add specific reaction

Move through the context

Research map

Open full explorer

Move through nearby people, institutions, topics and adjacent work without leaving the paper page.

Building this graph slice

BZPEER is loading the nearby papers, people, topics and institutions for this page.

Structured reviews

0 review(s)

ContributeLeave structured feedbackUse the review template when you have a concrete strength, concern or method question.Open review form

No structured reviews yet. High-signal critique starts here.

Work discussion

0 comment(s)

DiscussAdd a high-signal commentKeep quick notes, caveats and replication pointers separate from formal reviews.Open comment form

No discussion yet. The first strong comment sets the tone.