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
Magnetic properties and diffusion of adatoms on a graphene sheet.
Pekka Lehtinen,Adam S. Foster,Andrés Ayuela,Arkady V. Krasheninnikov,Kai Nordlund,Risto M. Nieminen +5 more
TL;DR: By applying a full spin-polarized description to the system, it is demonstrated that adatom defects have a magnetic moment of about 0.5micro(B) and its role in diffusion over the surface is calculated.
Journal ArticleDOI
Observation of quantum-tunnelling-modulated spin texture in ultrathin topological insulator Bi2Se3 films
Madhab Neupane,A. Richardella,Jaime Sánchez-Barriga,Su-Yang Xu,Nasser Alidoust,Ilya Belopolski,Chang Liu,Guang Bian,Duming Zhang,Dmitry Marchenko,Andrei Varykhalov,Oliver Rader,M. Leandersson,Thiagarajan Balasubramanian,Tay-Rong Chang,Horng-Tay Jeng,Horng-Tay Jeng,Susmita Basak,Hsin Lin,Arun Bansil,Nitin Samarth,M. Zahid Hasan +21 more
TL;DR: In this paper, the authors used spin-resolved photoemission spectroscopy with p-polarized light in topological insulator Bi2Se3 thin films.
Journal ArticleDOI
Efficient carrier transport in halide perovskites: theoretical perspectives
TL;DR: In this paper, density functional calculations are performed to study the electronic structure, dielectric properties, and defect properties of β-CH3NH3PbI3, showing that Pb chemistry plays an important role in a wide range of material properties, i.e., small effective masses, enhanced Born effective charges and lattice polarization, and the suppression of the formation of deep defect levels.
Journal ArticleDOI
Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid
Danylo Zherebetskyy,Marcus Scheele,Yingjie Zhang,Noah D. Bronstein,Christopher Thompson,Christopher Thompson,David K. Britt,Miquel Salmeron,A. Paul Alivisatos,A. Paul Alivisatos,Lin-Wang Wang +10 more
TL;DR: This model helps to explain and predict the properties of NCs and their assemblies, and shows the existence of surface OH– groups, which play a key role in stabilizing the PbS(111) facets, consistent with x-ray photoelectron spectroscopy as well as other spectroscopic and chemical experiments.
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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