Extracting E versus k ⃗ effective band structure from supercell calculations on alloys and impurities

By V. Popescu, Alex Zunger. 2012

344 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/b394fcb83350b75516becd8f5a934459453bbc15

How researchers see this paper

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

In Atomic and Molecular Physics, and Optics

1. Gian-Marco Rignanese
2. Marc Torrent
3. Xavier Gonze
4. Michiel J. van Setten
5. Eric Bousquet
6. Matteo Giantomassi
7. Matthieu J. Verstraete
8. Bernard Amadon

In Electrical and Electronic Engineering

1. Vei Wang
2. Gang Tang
3. Wen-Tong Geng
4. N. Xu
5. Micael J. T. Oliveira
6. Jin Cheng Liu

Citations in the corpus

• VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code (2019, methodology): “Popescu and Zunger proposed the effective band structures (EBS) method which can unfold the SC band structures into the corresponding PC Brillouin zone (pbz) [73, 74].”
• Recent developments in the ABINIT software package (2016, background): “In the case of a non-local basis set, such as plane waves, the spectral weight can be constructed from the Fourier expansion coefficients by gathering them in groups associated with a particular Bloch wave vector in the primitive cell [144, 145, 146, 147, 148]”
• PyProcar: A Python library for electronic structure pre/post-processing (2019, background): “The purpose of the band unfolding scheme [47, 48, 49, 50] is to represent the bands within the primitive cell BZ.”