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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Higher-order topology, monopole nodal lines, and the origin of large fermi arcs in transition metal dichalcogenides XTe2 (X = Mo,W)
Zhijun Wang,Zhijun Wang,Benjamin J. Wieder,Jian Li,Binghai Yan,B. Andrei Bernevig,B. Andrei Bernevig,B. Andrei Bernevig +7 more
TL;DR: This Letter calculates the bulk and surface electronic structure of β- and γ-MoTe_{2) and confirms that MNLSMs driven by double band inversion are the weak-spin-orbit coupling limit of HOTIs, implying that MN LSMs are higher-order topological semimetals with flat-band-like hinge states, which are found to originate from the corner modes of 2D "fragile" TIs.
Journal ArticleDOI
Efficient electrically powered CO2-to-ethanol via suppression of deoxygenation
Xue Wang,Ziyun Wang,F. Pelayo García de Arquer,Cao-Thang Dinh,Adnan Ozden,Yuguang C. Li,Dae-Hyun Nam,Jun Li,Yi-Sheng Liu,Joshua Wicks,Zitao Chen,Miaofang Chi,Bin Chen,Ying Wang,Jason Tam,Jane Y. Howe,Andrew H. Proppe,Petar Todorović,Fengwang Li,Tao Tao Zhuang,Christine M. Gabardo,Ahmad R. Kirmani,Christopher McCallum,Sung Fu Hung,Yanwei Lum,Mingchuan Luo,Yimeng Min,Aoni Xu,Colin P. O’Brien,Bello Stephen,Bin Sun,Alexander H. Ip,Lee J. Richter,Shana O. Kelley,Shana O. Kelley,David Sinton,Edward H. Sargent +36 more
TL;DR: In this article, an electrocatalyst with confined reaction volume by coating Cu catalysts with nitrogen-doped carbon layers was developed, which achieved an ethanol Faradaic efficiency of (52 ± 1)% and an ethanol cathodic energy efficiency of 31%.
Journal ArticleDOI
Oxygen vacancy formation and migration in ceria
TL;DR: In this paper, an elastic band approach is applied to the study of vacancy migration in bulk ceria, yielding a diffusion path and energy barrier which are compared with previous studies, with localisation of charge on the Ce ions neighbouring the vacancy site.
Journal ArticleDOI
Interfacial Electron Transfer of Ni2P–NiP2 Polymorphs Inducing Enhanced Electrochemical Properties
TL;DR: Density functional theory calculations verify electrons' transfer from P to Ni at the heterointerfaces, which decreases the absolute value of H* adsorption energy and simultaneously enhance electronic conductivity, and work about interfacial charge transfer might provide an insight into designing excellent polymorph catalysts.
Journal ArticleDOI
Gapless Surface Dirac Cone in Antiferromagnetic Topological Insulator MnBi 2 Te 4
Yu-Jie Hao,Pengfei Liu,Yue Feng,Xiaoming Ma,Eike F. Schwier,Masashi Arita,Shiv Kumar,Chaowei Hu,Ruie Lu,Meng Zeng,Yuan Wang,Zhanyang Hao,Hongyi Sun,Ke Zhang,Jia-Wei Mei,Ni Ni,Liusuo Wu,Kenya Shimada,Chaoyu Chen,Qihang Liu,Chang Liu +20 more
TL;DR: A topological insulator with magnetic elements shows surprising conductive behavior on its surface, presenting either a hurdle to realizing exotic quantum phenomena or a boon to devices with new charge transport mechanisms as mentioned in this paper.
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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