Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
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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
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Grain boundary decohesion by impurity segregation in a nickel-sulfur system.
TL;DR: From first-principles calculations, it is found that a large grain-boundary expansion is caused by a short-range overlap repulsion among densely segregated and neighboring sulfur atoms that results in a drastic grain- Boundary decohesion that reduces the grain- boundary tensile strength by one order of magnitude.
Journal ArticleDOI
Cupric Phosphate Nanosheets-Wrapped Inorganic Membranes with Superhydrophilic and Outstanding Anticrude Oil-Fouling Property for Oil/Water Separation
Shenxiang Zhang,Gaoshuo Jiang,Shoujian Gao,Shoujian Gao,Huile Jin,Yuzhang Zhu,Feng Zhang,Jian Jin,Jian Jin +8 more
TL;DR: A completely inorganic mesh membrane made up of cupric phosphate in a special intersected nanosheets-constructed structure with excellent anti-oil-fouling property, high separation capacity, and easily scaled-up preparation process of the membrane show great potential for practical application in treating oily wastewater.
Journal ArticleDOI
Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution
Yuanyue Liu,Yuanyue Liu,Jingjie Wu,Ken Hackenberg,Jing Zhang,Y. Morris Wang,Yingchao Yang,Kunttal Keyshar,Jing Gu,Tadashi Ogitsu,Robert Vajtai,Jun Lou,Pulickel M. Ajayan,Brandon C. Wood,Boris I. Yakobson +14 more
TL;DR: In this article, the electronic factors underlying catalytic activity on MX-2 surfaces were unraveled and leverage the understanding to report group-5 MX2 electrocatalysts whose performance instead mainly derives from highly active basalplane sites, as suggested by first-principles calculations and performance comparisons with edge-active counterparts.
Journal ArticleDOI
Performance improvement of perovskite solar cells by employing a CdSe quantum dot/PCBM composite as an electron transport layer
Xiaofeng Zeng,Tingwei Zhou,Chongqian Leng,Zhigang Zang,Ming Wang,Wei Hu,Xiaosheng Tang,Shirong Lu,Liang Fang,Miao Zhou +9 more
TL;DR: In this paper, a CdSe quantum dot/PCBM composite was used as an electron transport layer (ETL) to investigate the structure, stability and power conversion efficiency of CH3NH3PbI3−xClx perovskite solar cells.
Journal ArticleDOI
Improved hybrid functional for solids: The HSEsol functional
TL;DR: The hybrid functional HSEsol is introduced, based on PBEsol, a revised Perdew-Burke-Ernzerhof functional, designed to yield accurate equilibrium properties for solids and their surfaces, and significant improvements are found for lattice constants and atomization energies of solids, but atomized energies of molecules are slightly worse than for HSE.
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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