Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
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
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Journal ArticleDOI
Non-flammable electrolyte enables Li-metal batteries with aggressive cathode chemistries
Xiulin Fan,Long Chen,Oleg Borodin,Xiao Ji,Ji Chen,Singyuk Hou,Tao Deng,Jing Zheng,Chongyin Yang,Sz-Chian Liou,Khalil Amine,Kang Xu,Chunsheng Wang +12 more
TL;DR: A non-flammable fluorinated electrolyte forms a few-nanometre-thick interface both at the anode and the cathode that stabilizes lithium-metal battery operation with high-voltage cathodes.
Journal ArticleDOI
First-principles prediction of redox potentials in transition-metal compounds with LDA+ U
TL;DR: In this article, the authors used the DFT+U method with a self-consistent evaluation of the U parameter to reproduce the lithium intercalation voltages of a number of transition metal compounds.
Journal ArticleDOI
Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene
TL;DR: In this paper, the effect of axial strain on the electronic band structure of phosphorene was studied using first-principles methods including density functional theory (DFT) and hybrid functionals.
Journal ArticleDOI
High Defect Tolerance in Lead Halide Perovskite CsPbBr3
Jun Kang,Lin-Wang Wang +1 more
TL;DR: Interestingly, CsPbBr3 is found to be highly defect-tolerant in terms of its electronic structure, which can maintain its good electronic quality despite the presence of defects.
Journal ArticleDOI
Twinborn TiO2–TiN heterostructures enabling smooth trapping–diffusion–conversion of polysulfides towards ultralong life lithium–sulfur batteries
Tianhong Zhou,Wei Lv,Jia Li,Guangmin Zhou,Yan Zhao,Shaoxun Fan,Bilu Liu,Baohua Li,Feiyu Kang,Quan-Hong Yang,Quan-Hong Yang +10 more
TL;DR: In this article, a twinborn TiO2-TiN heterostructure was proposed to improve the performance of Li-S batteries by combining the merits of highly adsorptive TiO 2 with conducting TiN and achieving smooth trapping-diffusion-conversion of LiPSs across the interface.
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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