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
Influence of ZrO2 Structure and Copper Electronic State on Activity of Cu/ZrO2 Catalysts in Methanol Synthesis from CO2
K. Samson,M. Śliwa,Robert P. Socha,Kinga Góra-Marek,Dariusz Mucha,Dorota Rutkowska-Zbik,J-F. Paul,Małgorzata Ruggiero-Mikołajczyk,R. Grabowski,J. Słoczyński +9 more
TL;DR: In this article, the results of quantum-chemical calculations concerning the formation of oxygen vacancies in monoclinic and tetragonal ZrO2 have been also presented, and it was found that selection of the appropriate conditions of the catalyst preparation influences the degree of copper dispersion, its electronic state, and contents of the zirconia polymorphic phases (tetragonal and monocliic).
Journal ArticleDOI
Energy ranking of molecular crystals using density functional theory calculations and an empirical van der waals correction.
TL;DR: A hybrid method has been designed and parametrized that provides unprecedented accuracy for the structure optimization and the energy ranking of molecular crystals using the DFT part of the lattice energy and the contribution from the empirical van der Waals correction.
Journal ArticleDOI
Metal-oxygen decoordination stabilizes anion redox in Li-rich oxides.
Jihyun Hong,William E. Gent,William E. Gent,Penghao Xiao,Kipil Lim,Dong-Hwa Seo,Jinpeng Wu,Jinpeng Wu,Peter M. Csernica,Christopher J. Takacs,Dennis Nordlund,Cheng-Jun Sun,Kevin H. Stone,Donata Passarello,Wanli Yang,David Prendergast,Gerbrand Ceder,Gerbrand Ceder,Michael F. Toney,William C. Chueh,William C. Chueh +20 more
TL;DR: These insights establish a point defect explanation for why anion redox often occurs alongside local structural disordering and voltage hysteresis during cycling, and offer an explanation for the unique electrochemical properties of lithium-rich layered oxides.
Journal ArticleDOI
First-principles calculations of pure elements: Equations of state and elastic stiffness constants
Shun Li Shang,Arkapol Saengdeejing,Zhi-Gang Mei,Dong Eung Kim,Hui Zhang,S. Ganeshan,Yi Wang,Zi Kui Liu +7 more
TL;DR: In this article, a first-principle calculation for energy vs. volume equations of state (EOSs) and single crystal elastic stiffness constants (cijs) has been performed for 76 pure elemental solids with face-centered-cubic (fcc), body-centered cubic(bcc), and hexagonal-close-packed (hcp) crystal structures, wherein the cijs are determined by an efficient strain-stress method, and the EOSs are fitted by a 4-parameter Birch-Murnaghan equation upon the
Journal ArticleDOI
The p-type conduction mechanism in Cu2O: a first principles study
Michael Nolan,Simon D. Elliott +1 more
TL;DR: A first principles analysis of the origin of p-type semiconducting behaviour in Cu2O with 1.5 and 3% Cu vacancy concentrations demonstrates that the p- type semiconductor properties observed for Cu 2O are explained by a small concentration of Cu vacancies.
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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