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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Band structure engineering of graphene by strain: First-principles calculations
Gui Gui,Jin Li,Jianxin Zhong +2 more
TL;DR: In this paper, the authors investigated the electronic structure of graphene under different planar strain distributions using the first-principles pseudopotential plane-wave method and the tight-binding approach.
Journal ArticleDOI
Nitrogen-doped tungsten carbide nanoarray as an efficient bifunctional electrocatalyst for water splitting in acid.
Nana Han,Ke R. Yang,Zhiyi Lu,Yingjie Li,Wenwen Xu,Tengfei Gao,Zhao Cai,Ying Zhang,Victor S. Batista,Wen Liu,Wen Liu,Xiaoming Sun +11 more
TL;DR: A superaerophobic nitrogen-doped tungsten carbide nanoarray electrode exhibiting high stability and activity toward hydrogen evolution reaction as well as driving oxygen evolution efficiently in acid is introduced.
Journal ArticleDOI
Robust axion insulator and Chern insulator phases in a two-dimensional antiferromagnetic topological insulator
Chang Liu,Yongchao Wang,Hao Li,Yang Wu,Yaoxin Li,Jiaheng Li,Ke He,Yong Xu,Jinsong Zhang,Yayu Wang +9 more
TL;DR: This work investigates the quantum transport of both bulk crystal and exfoliated MnBi 2 Te 4 flakes in a field-effect transistor geometry and observes a large longitudinal resistance and zero Hall plateau, which are characteristics of an axion insulator state.
Journal ArticleDOI
Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
TL;DR: In this paper, two mechanisms, i.e., dissociative and associative mechanisms, over different N-doping configurations are investigated and the results show that N-graphene surface is covered by O with 1/6 monolayer, which is used for reactions in this work.
Journal ArticleDOI
Continuous germanene layer on Al(111).
Mickael Derivaz,D. Dentel,Régis Stephan,Marie-Christine Hanf,Ahmed Mehdaoui,Philippe Sonnet,Carmelo Pirri +6 more
TL;DR: Germanene, a 2D honeycomb structure similar to silicene, has been fabricated on Al(111) and first-principles calculations indicate that the Ge atoms accommodate in a very regular atomic configuration with a buckled conformation.
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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