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
Reactive boride infusion stabilizes Ni-rich cathodes for lithium-ion batteries
Moonsu Yoon,Yanhao Dong,Jaeseong Hwang,Jaekyung Sung,Hyungyeon Cha,Kihong Ahn,Yimeng Huang,Seok Ju Kang,Ju Li,Jaephil Cho +9 more
TL;DR: In this article, a room-temperature synthesis route was proposed to achieve a full surface coverage of secondary particles and facile infusion into grain boundaries, and thus offer a complete "coating-plus-infusion" strategy.
Journal ArticleDOI
Comparison of empirical interatomic potentials for iron applied to radiation damage studies
Lorenzo Malerba,Mihai-Cosmin Marinica,N. Anento,Carolina Björkas,H. Nguyen,Christophe Domain,Flyura Djurabekova,Pär Olsson,Kai Nordlund,Anna Serra,D. Terentyev,Francois Willaime,Charlotte Becquart +12 more
TL;DR: In this paper, the performance of four recent semi-empirical interatomic potentials for iron, developed or used within the FP6 Perfect Project, is evaluated by comparing them between themselves and with available experimental or, more often, density functional theory data.
Journal ArticleDOI
Synergy of Single-Atom Ni1 and Ru1 Sites on CeO2 for Dry Reforming of CH4.
Yu Tang,Yu Tang,Yuechang Wei,Ziyun Wang,Shiran Zhang,Yuting Li,Luan Nguyen,Yixiao Li,Yan Zhou,Wenjie Shen,Franklin Feng Tao,Franklin Feng Tao,Peijun Hu +12 more
TL;DR: A synergy effect of two sets of single-atom sites (Ni1 and Ru1) anchored on the surface of a CeO2 nanorod, demonstrating a new method for designing a catalyst with high activity and selectivity at a relatively low temperature.
Journal ArticleDOI
Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces
Federico Calle-Vallejo,José I. Martínez,Juan María García-Lastra,Jan Rossmeisl,Marc T. M. Koper +4 more
TL;DR: It is demonstrated here that scalability is not exclusive to adsorbed atoms and their hydrogenated species but rather a general phenomenon between any set of adsorbates bound similarly to the surface.
Journal ArticleDOI
Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries
Fernando A. Soto,Yuguang Ma,Julibeth M. Martinez de la Hoz,Jorge M. Seminario,Perla B. Balbuena +4 more
TL;DR: In this paper, the authors demonstrate that radical species are responsible for the electron transfer that allows SEI layer growth once its thickness has evolved beyond the electron tunneling regime, but the mechanisms for further growth beyond tunneling-allowed distances are not known.
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