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
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
TL;DR: The projector augmented wave method (PAW) was implemented in the ABINIT code as discussed by the authors, which allows self-consistent calculations of the electronic structure of a periodic solid within the density functional theory (DFT), including the analytic calculation of forces and stresses.
Journal ArticleDOI
Cs V 3 Sb 5 : A Z 2 Topological Kagome Metal with a Superconducting Ground State
Brenden R. Ortiz,Samuel M. L. Teicher,Yong Hu,Julia L. Zuo,P. M. Sarte,Emily C. Schueller,A. M. Milinda Abeykoon,M. J. Krogstad,Stephan Rosenkranz,Raymond Osborn,Ram Seshadri,Leon Balents,Junfeng He,Stephen D. Wilson +13 more
TL;DR: The electronic properties of CsV_{3}Sb_{5} are presented, demonstrating bulk superconductivity in single crystals with a T_{c}=2.5 K, and the implications for the formation of unconventional super conductivity in this material are discussed.
Journal ArticleDOI
Advanced rechargeable aluminium ion battery with a high-quality natural graphite cathode
Di Yan Wang,Chuan Yu Wei,Chuan Yu Wei,Meng-Chang Lin,Chun-Jern Pan,Chun-Jern Pan,Hung Lung Chou,Hsin An Chen,Ming Gong,Yingpeng Wu,Chunze Yuan,Michael Angell,Yu Ju Hsieh,Yu Hsun Chen,Cheng-Yen Wen,Chun-Wei Chen,Bing-Joe Hwang,Chia Chun Chen,Chia Chun Chen,Hongjie Dai +19 more
TL;DR: Two different intercalation processes involving chloroaluminate anions at the two discharging plateaus are shown, while C–Cl bonding on the surface, or edges of natural graphite, is found using X-ray absorption spectroscopy, and theoretical calculations are employed to investigate the intercalated behaviour of choloraluminateAnions in the graphite electrode.
Journal ArticleDOI
Fermi surface nesting and the origin of charge density waves in metals
Michelle Johannes,Igor Mazin +1 more
TL;DR: The concept of charge density wave (CDW), which is induced by Fermi surface nesting, originated from the Peierls idea of electronic instabilities in purely one-dimensional metals and is now often applied to charge ordering in real low-dimensional materials as discussed by the authors.
Journal ArticleDOI
A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface
TL;DR: In this article, the electronic structure and geometry of the oxygen deficient TiO2 rutile (1 1 0) surface using both gradient-corrected density functional theory (GGA DFT) and DFT corrected for on-site Coulomb interactions was investigated.
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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