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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Topological Axion States in the Magnetic Insulator MnBi 2 Te 4 with the Quantized Magnetoelectric Effect
TL;DR: It is predicted that the tetradymite-type compound MnBi_{2}Te_{4} and its related materials host topologically nontrivial magnetic states that might lead to a minimal ideal Weyl semimetal.
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Hollow Cobalt-Based Bimetallic Sulfide Polyhedra for Efficient All-pH-Value Electrochemical and Photocatalytic Hydrogen Evolution.
Zhen-Feng Huang,Jiajia Song,Ke Li,Muhammad Tahir,Yutong Wang,Lun Pan,Li Wang,Xiangwen Zhang,Ji-Jun Zou +8 more
TL;DR: The strategy developed here, i.e., homogeneous doping and self-templated hollow structure, provides a way to synthesize transition metal sulfides for catalysis and energy conversion.
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Engineering the electronic structure of single atom Ru sites via compressive strain boosts acidic water oxidation electrocatalysis
Yancai Yao,Sulei Hu,Wenxing Chen,Zheng-Qing Huang,Weichen Wei,Tao Yao,Ruirui Liu,Ketao Zang,Xiaoqian Wang,Geng Wu,Wenjuan Yuan,Tongwei Yuan,Baiquan Zhu,Wei Liu,Zhijun Li,Dongsheng He,Zhenggang Xue,Yu Wang,Xusheng Zheng,Juncai Dong,Chun-Ran Chang,Yan-Xia Chen,Xun Hong,Jun Luo,Shiqiang Wei,Wei-Xue Li,Peter Strasser,Yuen Wu,Yadong Li +28 more
TL;DR: Wu et al. as mentioned in this paper constructed a series of alloy-supported Ru1 using different PtCu alloys through sequential acid etching and electrochemical leaching, and found a volcano relation between OER activity and the lattice constant of the alloys.
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Water-evaporation-induced electricity with nanostructured carbon materials
Guobin Xue,Ying Xu,Tianpeng Ding,Jia Li,Jun Yin,Wenwen Fei,Yuanzhi Cao,Jin Yu,Longyan Yuan,Li Gong,Jian Chen,Shaozhi Deng,Jun Zhou,Wanlin Guo +13 more
TL;DR: It is found that evaporation from centimetre-sized carbon black sheets can reliably generate sustained voltages of up to 1 V under ambient conditions.
Journal ArticleDOI
Above-room-temperature ferroelectricity in a single-component molecular crystal
Sachio Horiuchi,Yusuke Tokunaga,Gianluca Giovannetti,Silvia Picozzi,Hirotake Itoh,Ryo Shimano,Reiji Kumai,Yoshinori Tokura,Yoshinori Tokura +8 more
TL;DR: It is demonstrated that application of an electric field can coherently align the molecular polarities in crystalline croconic acid, as indicated by an increase of optical second harmonic generation, and produce a well-defined polarization hysteresis at room temperature.
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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