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
Dopability, intrinsic conductivity, and nonstoichiometry of transparent conducting oxides.
Stephan Lany,Alex Zunger +1 more
TL;DR: The theoretical defect model for In(2)O(3) and ZnO finds that intrinsic acceptors have a high Delta H explaining high n-dopability, and the O vacancy V(O) has a metastable shallow state, explaining the paradoxical coexistence of coloration and conductivity.
Journal ArticleDOI
Density functional theory for transition metals and transition metal chemistry
TL;DR: In this article, the authors introduce density functional theory and review recent progress in its application to transition metal chemistry, including local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and solids.
Journal ArticleDOI
Gate-tunable room-temperature ferromagnetism in two-dimensional Fe 3 GeTe 2 .
Yujun Deng,Yujun Deng,Yijun Yu,Yijun Yu,Yichen Song,Yichen Song,Jingzhao Zhang,Naizhou Wang,Naizhou Wang,Zeyuan Sun,Zeyuan Sun,Yangfan Yi,Yangfan Yi,Yizheng Wu,Yizheng Wu,Shiwei Wu,Shiwei Wu,Junyi Zhu,Jing Wang,Jing Wang,Xianhui Chen,Xianhui Chen,Yuanbo Zhang,Yuanbo Zhang +23 more
TL;DR: It is found that the itinerant ferromagnetism persists in Fe3GeTe2 down to the monolayer with an out-of-plane magnetocrystalline anisotropy, which opens up opportunities for potential voltage-controlled magnetoelectronics based on atomically thin van der Waals crystals.
Journal ArticleDOI
Optimization methods for finding minimum energy paths.
TL;DR: If a highly accurate MEP is desired, it is found to be more efficient to descend from the saddle to the minima than to use a chain-of-states method with many images.
Journal ArticleDOI
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways.
Kiran Mathew,Ravishankar Sundararaman,Kendra Letchworth-Weaver,Tomas Arias,Richard G. Hennig +4 more
TL;DR: This work implements an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package and finds that solvation reduces the surface energies of the nanocrystals and increases the energy barrier of the SN2 reaction.
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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