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
Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3
TL;DR: In this paper, the band offsets of methylammonium lead halides are reported, including relativistic corrections and using the Pb 1s core level as a reference state.
Journal ArticleDOI
The origin of the stereochemically active Pb(II) lone pair : DFT calculations on PbO and PbS
Aron Walsh,Graeme W. Watson +1 more
TL;DR: In this paper, a density functional theory analysis of PbO and PbS in both the rocksalt and litharge structures was performed and it was shown that the asymmetric electron density formed by Pb(II) is a direct result of ion-cation interactions.
Journal ArticleDOI
Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets: a DFT study
Chuangwei Liu,Chuangwei Liu,Qinye Li,Jie Zhang,Yonggang Jin,Douglas R. MacFarlane,Chenghua Sun,Chenghua Sun +7 more
TL;DR: In this article, transition-metal (TM) atoms embedded on boron sheets as N2 fixation electrocatalysts were investigated and it was shown that single ruthenium (Ru) atom-doped BORON sheets exhibited outstanding catalytic activity for ammonia synthesis at ambient conditions through the distal pathway with small activation barrier of 0.42 eV.
Journal ArticleDOI
Facet-dependent solar ammonia synthesis of BiOCl nanosheets via a proton-assisted electron transfer pathway
TL;DR: It is demonstrated that the kinetic inertia of N2 can be overcome using oxygen vacancies of BiOCl as the catalytic centers to create lower energy molecular steps, which are amendable for the solar light driven N-N triple bond cleavage via a proton-assisted electron transfer pathway.
Journal ArticleDOI
Is Cobalt Needed in Ni-Rich Positive Electrode Materials for Lithium Ion Batteries?
TL;DR: In this paper, the role of different cation substituents in a series of LiNi1-nMnO2 (M = Al, Mn, Mg, or Co) materials was made.
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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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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