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
More filters
Journal ArticleDOI
Two-dimensional copper nanosheets for electrochemical reduction of carbon monoxide to acetate
Wesley Luc,Wesley Luc,Xianbiao Fu,Jianjian Shi,Jing Jing Lv,Matthew Jouny,Byung Hee Ko,Yaobin Xu,Qing Tu,Xiaobing Hu,Jinsong Wu,Qin Yue,Yuanyue Liu,Feng Jiao,Yijin Kang +14 more
TL;DR: In this article, a facile synthesis of freestanding triangular-shaped two-dimensional Cu nanosheets that selectively expose the (111) surface was reported, which exhibited an acetate Faradaic efficiency of 48% in a 2'M KOH electrolyte.
Journal ArticleDOI
Structural and Electronic Properties of Germanene on MoS2
Lijie Zhang,Pantelis Bampoulis,Alexander N. Rudenko,Qirong Yao,A. van Houselt,Bene Poelsema,Mikhail I. Katsnelson,Henricus J.W. Zandvliet +7 more
TL;DR: The successful synthesis of germanene on molybdenum disulfide (MoS_{2}), a band gap material, is reported, showing that there are, besides the linearly dispersing bands at the K points, two parabolic bands that cross the Fermi level at the Γ point.
Journal ArticleDOI
First-Principles Calculations and CALPHAD Modeling of Thermodynamics
TL;DR: In this paper, the basics of the CALPHAD modeling and first-principles calculations are presented emphasizing current multiscale and multicomponent capability, with examples on enthalpy of formation at 0-K, thermodynamics at finite temperatures, enthpy of mixing in binary and ternary substitutional solutions, defect structure and lattice preference, and structure of liquid, super-cooled liquid, and glass.
Journal ArticleDOI
Ultrasmall and phase-pure W 2 C nanoparticles for efficient electrocatalytic and photoelectrochemical hydrogen evolution
Qiufang Gong,Yu Wang,Qi Hu,Jigang Zhou,Renfei Feng,Paul N. Duchesne,Peng Zhang,Fengjiao Chen,Na Han,Yafei Li,Chuanhong Jin,Yanguang Li,Shuit-Tong Lee +12 more
TL;DR: An improved carburization method is developed and successfully prepared ultrasmall and phase-pure W2C nanoparticles, which enable highly active and sustainable solar-driven hydrogen production and highlight the great potential of this traditionally non-popular material in HER electrocatalysis.
Journal ArticleDOI
Accurate prediction of defect properties in density functional supercell calculations
Stephan Lany,Alex Zunger +1 more
TL;DR: In this article, a scaling of the Madelung-like screened first-order correction term is proposed to correct the formation energy of charged defects in semiconductors, by potential alignment.
References
More filters
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.
Related Papers (5)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more