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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Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN.
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Recent progress in R&D on tungsten alloys for divertor structural and plasma facing materials
Stefan Wurster,Nadine Baluc,Manjusha Battabyal,Tamer Crosby,J. Du,Carmen García-Rosales,Akira Hasegawa,Anna Rebecca Hoffmann,Akihiko Kimura,Hiroaki Kurishita,Richard J. Kurtz,Huijun Li,Huijun Li,S. Noh,J. Reiser,Johann Riesch,Michael Rieth,Wahyu Setyawan,Mario Walter,Jeong-Ha You,Reinhard Pippan +20 more
TL;DR: In this paper, the fracture behavior is improved by using tungsten laminated materials and wire reinforced materials, which can achieve self-passivation, which is essential in case of loss-of-coolant accidents for plasma facing materials.
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Nucleation of dislocations and their dynamics in layered oxide cathode materials during battery charging
Andrej Singer,Andrej Singer,Minghao Zhang,Sunny Hy,Devin Cela,Chengcheng Fang,Thomas A. Wynn,Bao Qiu,Y. Xia,Zhaoping Liu,Andrew Ulvestad,Nelson Hua,James Wingert,Haodong Liu,Michael Sprung,Alexey Zozulya,Alexey Zozulya,Evan Maxey,Ross Harder,Ying Shirley Meng,Oleg Shpyrko +20 more
TL;DR: In this paper, the authors reveal the link between voltage fade and nucleation of a mobile dislocation network in the oxide nanoparticles, offering design ideas to restore the voltage in the battery.
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Single-layer MoS2 as an efficient photocatalyst
Yunguo Li,Yunguo Li,Yan-Ling Li,Yan-Ling Li,Carlos Moyses Araujo,Wei Luo,Rajeev Ahuja,Rajeev Ahuja +7 more
TL;DR: In this paper, the potential application of the single-layer MoS2 as a photocatalyst was revealed based on first-principles calculations, and it was found that the pristine single layer is a good candidate for hydrogen production, and its catalysing ability can be tuned by the applied mechanical strain.
Journal ArticleDOI
Design and control of gas diffusion process in a nanoporous soft crystal.
Cheng Gu,Nobuhiko Hosono,Jia-Jia Zheng,Yohei Sato,Shinpei Kusaka,Shigeyoshi Sakaki,Susumu Kitagawa +6 more
TL;DR: The rational design of a diffusion-regulatory system in a porous coordination polymer (PCP) in which flip-flop molecular motions within the framework structure provide kinetic gate functions that enable efficient gas separation and storage is presented.
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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