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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Photo-induced charge separation across the graphene-TiO2 interface is faster than energy losses: a time-domain ab initio analysis.
TL;DR: It is established that the photoinduced electron transfer occurs several times faster than the electron-phonon energy relaxation, thereby showing that graphene-TiO(2) interfaces can form the basis for photovoltaic and photocatalytic devices using visible light.
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Tunable band gaps in bilayer graphene-BN heterostructures
TL;DR: The calculations suggest that graphene-boron nitride heterostructures could provide a viable route to graphene-based electronic devices.
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Self-assembled monolayers direct a LiF-rich interphase toward long-life lithium metal batteries
Yujing Liu,Xinyong Tao,Yao Wang,Chi Jiang,Cong Ma,Ouwei Sheng,Gongxun Lu,Xiong Wen David Lou +7 more
TL;DR: In this article , a self-assembled monolayers (SAMs) with high-density and long-range-ordered polar carboxyl groups are linked to an aluminum oxide-coated separator to provide strong dipole moments, thus offering excess electrons to accelerate the degradation dynamics of carbonfluorine bond cleavage in Li bis(trifluoromethanesulfonyl)imide.
Journal ArticleDOI
g-C3N4/Ti3C2Tx (MXenes) composite with oxidized surface groups for efficient photocatalytic hydrogen evolution
Yuliang Sun,Di Jin,Yuan Sun,Xing Meng,Xing Meng,Yu Gao,Yohan Dall'Agnese,Gang Chen,Xiao-Feng Wang +8 more
TL;DR: In this paper, annealing a composite of carbon nitride and Ti3C2Tx with an oxygen terminated surface improved the separation of electron-hole pairs and resulted in a 105% enhancement in the production ratio of hydrogen evolution compared to control samples.
Journal ArticleDOI
Design of ultrathin Pt-Mo-Ni nanowire catalysts for ethanol electrooxidation
Junjie Mao,Wenxing Chen,Dongsheng He,Jiawei Wan,Jiajing Pei,Juncai Dong,Yu Wang,Pengfei An,Zhao Jin,Wei Xing,Haolin Tang,Zhongbin Zhuang,Xin Liang,Yu Huang,Yu Huang,Gang Zhou,Leyu Wang,Dingsheng Wang,Yadong Li +18 more
TL;DR: This catalyst was designed on the basis of the following three points: ultrathin NWs with high numbers of surface atoms can increase the atomic efficiency of Pt and thus decrease the catalyst cost, and the incorporation of Mo can stabilize both Ni and Pt atoms, leading to high catalytic stability.
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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