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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Stabilized Li3N for efficient battery cathode prelithiation
TL;DR: Li3N can deliver more than 10 times the theoretical capacity of existing cathode materials and can serve as an excellent cathode prelithiation additive to offset the initial lithium loss in lithium-ion batteries.
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Surface Termination Dependent Work Function and Electronic Properties of Ti3C2Tx MXene
Thorsten Schultz,Thorsten Schultz,Nathan C. Frey,Kanit Hantanasirisakul,Soohyung Park,Soohyung Park,Steven J. May,Vivek B. Shenoy,Yury Gogotsi,Norbert Koch,Norbert Koch +10 more
TL;DR: In this article, the electronic properties of Ti3C2Tx for different surface terminations, as achieved by different annealing temperatures, with the help of photoelectron spectroscopy, inverse photo-electron, and density functional theory calculations, were investigated.
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Properties of nitrogen-vacancy centers in diamond: group theoretic approach
Jeronimo R. Maze,Adam Gali,Emre Togan,Yiwen Chu,Alexei Trifonov,Efthimios Kaxiras,Mikhail D. Lukin +6 more
TL;DR: In this article, the main properties of the negatively charged nitrogen-vacancy (NV) center in diamond were analyzed using group theory, where the spin-spin and spin-orbit effects were considered.
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Enhanced piezoelectric effect in Janus group-III chalcogenide monolayers
TL;DR: In this article, a series of derivative Janus structures for piezoelectric materials, including Ga2SSe, Ga2STe, Ga 2SeTe, In2SeTe and GaInTe2, were designed.
Journal ArticleDOI
First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)
Georg Kresse,Juergen Hafner +1 more
TL;DR: In this article, the spin-polarized gradient-corrected density-functional theory was used to study the adsorption of atomic H on Ni (111), (100) and (110) surfaces.
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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