Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
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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
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Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC
TL;DR: In this article, the relative stability and adhesion of the polar Al(1 1 1)/WC(0 0 0 1) interface using density functional theory was examined for six different interfacial structures, taking into account both W- and Cterminations of the carbide.
Journal ArticleDOI
Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes
Kevin Leung,Joanne Budzien +1 more
TL;DR: It is shown that carbon edge terminations are crucial at this stage, and that achievable experimental conditions can lead to surprisingly fast EC breakdown mechanisms, yielding decomposition products seen in experiments but not previously predicted.
Journal ArticleDOI
Atomic-level energy storage mechanism of cobalt hydroxide electrode for pseudocapacitors
Ting Deng,Wei Zhang,Oier Arcelus,Jin-Gyu Kim,Javier Carrasco,Seung Jo Yoo,Weitao Zheng,Jiafu Wang,Hongwei Tian,Hengbin Zhang,Xiaoqiang Cui,Teófilo Rojo +11 more
TL;DR: It is found that the high specific capacitance and long cycling life of cobalt hydroxide involve a complete modification of the electrode morphology, which is usually believed to be unfavourable but in fact has little influence on the performance.
Journal ArticleDOI
The growth of AA graphite on (111) diamond
TL;DR: Simulation of the diffraction patterns, employing the structural factors of graphene, confirms the existence of AA graphite and creates a new graphite crystal structure containing AA(') graphene layers.
Journal ArticleDOI
Transition Metal Doped Phosphorene: First-Principles Study
Arqum Hashmi,Jisang Hong +1 more
TL;DR: In this paper, the structural property, binding energy, and magnetic properties of transition metal doped phosphorene layer were investigated by changing the TM impurity impurity dopants in the substitutional site.
References
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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.
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