This program is currently interfaced to VASP. It can do band unfoldings for both bulk and interface systems modelled in supercells. For interfaces, it uses a technique combining FFT and back FFT, which accelerates the calculation significantly. The program allows us to investigate properties of electronic states in any spatial region (defined by zlay1 and zlay2) including the vacuum region for slabs, which is helpful for understanding ARPES and STM/STS experiments.
Contact: Mingxing Chen (mxchen@hunnu.edu.cn), School of Physics and Electronics, Hunan Normal University, Changsha, Hunan 410081, China.
KPROJ was released under GPL V3. Use of KPROJ should reference:
Layer k-projection and unfolding electronic bands at interfaces, Mingxing Chen and M. Weinert, Phys. Rev. B 98, 245421 (2018).
Applications:
- Interpreting ARPES results:
Revealing the substrate origin of the linear dispersion of silicene/Ag(111), M. X. Chen and M. Weinert, Nano Lett. 14, 5189 (2014).
- Understanding STS experiments:
Direct experimental determination of onset of electron-electron interactions in gap opening of zigzag graphene nanoribbons, Y. Y. Li, M. X. Chen, M. Weinert and L. Li, Nat. Commun. 5, 4311 (2014).
- Studying effects of doping and interfacing:
Enhanced Thermoelectric Performance of Zr1–xTaxNiSn Half-Heusler Alloys by Diagonal-Rule Doping, Xiong Yang, Zhou Jiang, Huijun Kang, Zongning Chen, Enyu Guo, Daquan Liu, Fenfen Yang, Rengeng Li, Xue Jiang, and Tongmin Wang, ACS Appl. Mater. Interfaces 12, 3773 (2020).
Electric field control of the semiconductor-metal transition in two dimensional CuInP2S6/germanene van der Waals heterostructure, Ziye Zhu, Xiaofang Chen, Wenbin Li, and Jingshan Qi, Appl. Phys. Lett. 114 223102 (2019).
Converting a two-dimensional ferromagnetic insulator into a high-temperature quantum anomalous Hall system by means of an appropriate surface modification, Huisheng Zhang, Wei Qin, Mingxing Chen, Ping Cui, Zhenyu Zhang, and Xiaohong Xu Phys. Rev. B 99 165410 (2019).
Effects of magnetic dopants in (Li0.8M0.2OH)FeSe (M = Fe, Mn, Co): Density functional theory study using a band unfolding technique, M. X. Chen, W. Chen, Zhenyu Zhang and M. Weinert, Phys. Rev. B 96, 245111 (2017).
Effects of interface oxygen vacancies on electronic bands of FeSe/SrTiO3 (001), M. X. Chen, Zhuozhi Ge, Y. Y. Li, L. Li, Daniel F. Agterberg and M. Weinert, Phys. Rev. B 94, 245139 (2016).
Designing substrates for silicene and germanene: First-principles calculations, M. X. Chen, Z. Zhong and M. Weinert, Phys. Rev. B 94, 075409 (2016).
Half-metallic Dirac cone in zigzag graphene nanoribbons on graphene, M. X. Chen and M. Weinert, Phys. Rev. B 94, 035433 (2016).
Spatial fluctuations in barrier height at the graphene-silicon carbide Schottky junction, S. Rajput, M. X. Chen, Y. Liu, Y. Y. Li, M. Weinert and L. Li, Nat. Commun. 4, 2752 (2013).