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
Citations
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Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution
Reshma R. Rao,Manuel J. Kolb,Niels Bendtsen Halck,Anders Pedersen,Apurva Mehta,Hoydoo You,Kelsey A. Stoerzinger,Zhenxing Feng,Heine Anton Hansen,Hua Zhou,Livia Giordano,Livia Giordano,Jan Rossmeisl,Tejs Vegge,Ib Chorkendorff,Ifan E. L. Stephens,Yang Shao-Horn +16 more
TL;DR: In this paper, in situ surface X-ray scattering measurements combined with density functional theory (DFT) were used to determine the surface structural changes on single-crystal RuO2(110) as a function of potential in acidic electrolyte.
Journal ArticleDOI
MoO2 nanobelts@nitrogen self-doped MoS2 nanosheets as effective electrocatalysts for hydrogen evolution reaction
Weijia Zhou,Dongman Hou,Yuanhua Sang,Shu-Hua Yao,Jian Zhou,Guoqiang Li,Ligui Li,Hong Liu,Shaowei Chen,Shaowei Chen +9 more
TL;DR: In this article, MoO2 nanobelts with self-doped MoS2 nanosheets are produced by nitridation and sulfuration treatments of MoO3 nanobels.
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Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study
TL;DR: In this paper, a systematic study of electronic structures and lattice dynamics of the lead chalcogenides was performed using first-principles density-functional-theory calculations and a direct force-constant method.
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The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide
TL;DR: A significant tunability in the work function of rGO up to 2.5 eV is demonstrated by altering the composition of oxygen-containing functional groups for a fixed oxygen concentration, and of the photoluminescence emission by modulating the fraction of epoxy and carbonyl groups.
Journal ArticleDOI
Ultrathin nanosheets of CrSiTe3: a semiconducting two-dimensional ferromagnetic material
Ming-Wei Lin,Houlong L. Zhuang,Jiaqiang Yan,Jiaqiang Yan,Thomas Z. Ward,Alexander A. Puretzky,Christopher M. Rouleau,Zheng Gai,Liangbo Liang,Liangbo Liang,Vincent Meunier,Bobby G. Sumpter,Panchapakesan Ganesh,Paul R. C. Kent,David B. Geohegan,David Mandrus,David Mandrus,Kai Xiao +17 more
TL;DR: In this article, the authors exfoliated CrSiTe3, a bulk ferromagnetic semiconductor, to mono-and few-layer 2D crystals onto a Si/SiO2 substrate.
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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