Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
Reads0
Chats0
TLDR
In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.Abstract:
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of two terms in a slightly modified PAW total energy functional. The Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional. A simple way to implement the PAW method in existing plane-wave codes supporting US pseudopotentials is pointed out. In addition, critical tests are presented to compare the accuracy and efficiency of the PAW and the US pseudopotential method with relaxed core all electron methods. These tests include small molecules $({\mathrm{H}}_{2}{,\mathrm{}\mathrm{H}}_{2}{\mathrm{O},\mathrm{}\mathrm{Li}}_{2}{,\mathrm{}\mathrm{N}}_{2}{,\mathrm{}\mathrm{F}}_{2}{,\mathrm{}\mathrm{BF}}_{3}{,\mathrm{}\mathrm{SiF}}_{4})$ and several bulk systems (diamond, Si, V, Li, Ca, ${\mathrm{CaF}}_{2},$ Fe, Co, Ni). Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.read more
Citations
More filters
Journal ArticleDOI
Tracking lithium transport and electrochemical reactions in nanoparticles
Feng Wang,Hui-Chia Yu,Min-Hua Chen,Lijun Wu,Nathalie Pereira,Katsuyo Thornton,Anton Van der Ven,Yimei Zhu,Glenn G. Amatucci,Jason Graetz +9 more
TL;DR: A new, simple in-situ electrochemical cell for the transmission electron microscope is developed and used to track lithium transport and conversion in FeF(2) nanoparticles by nanoscale imaging, diffraction and spectroscopy, revealing a surprisingly fast conversion process in individual particles.
Journal ArticleDOI
Field-effect transistors made from solution-grown two-dimensional tellurene
Yixiu Wang,Gang Qiu,Ruoxing Wang,Shouyuan Huang,Qingxiao Wang,Yuanyue Liu,Yuanyue Liu,Yuchen Du,William A. Goddard,Moon J. Kim,Xianfan Xu,Peide D. Ye,Wenzhuo Wu +12 more
TL;DR: In this article, the fabrication of large-area, high-quality 2D tellurium (tellurene) using a substrate-free solution process was reported. But the fabrication method suffers from a variety of drawbacks, including limitations in crystal size and stability.
Journal ArticleDOI
Edge-exposed MoS2 nano-assembled structures as efficient electrocatalysts for hydrogen evolution reaction
Dong Young Chung,Seung Keun Park,Young Hoon Chung,Seung Ho Yu,Dong-Hee Lim,Namgee Jung,Hyung Chul Ham,Hee-Young Park,Yuanzhe Piao,Sung Jong Yoo,Yung-Eun Sung +10 more
TL;DR: Edge-exposed MoS2 nano-assembled structures are designed for high hydrogen evolution reaction activity and long term stability and have high electrocatalytic HER activity and high thermodynamic stability.
Journal ArticleDOI
Identifying Active Sites of Nitrogen-Doped Carbon Materials for the CO2 Reduction Reaction
Song Liu,Song Liu,Song Liu,Hongbin Yang,Xiang Huang,Linghui Liu,Linghui Liu,Weizheng Cai,Jiajian Gao,Xuning Li,Tao Zhang,Yanqiang Huang,Bin Liu +12 more
Journal Article
Evidence for graphene growth by C cluster attachment
TL;DR: In this paper, the local concentration of mobile carbon adatoms from which graphene sheets form on a Ru(0001) surface was measured, and simultaneously, the growth rates of individual graphene islands.
References
More filters
Book
Planewaves, Pseudopotentials, and the LAPW Method
TL;DR: The linearized augmented planewave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged.
Related Papers (5)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more