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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First-Principles Study of Ferromagnetism in Two-Dimensional Silicene with Hydrogenation
Chang-wen Zhang,Shishen Yan +1 more
TL;DR: In this paper, the electronic structure and magnetic properties of two-dimensional hexagonal silicene, which was recently synthesized, have been investigated and the results show that the weak magnetic properties are not as weak as the strong magnetic properties.
Journal ArticleDOI
Synergistically optimized electrical and thermal transport properties of SnTe via alloying high-solubility MnTe
Haijun Wu,Haijun Wu,Haijun Wu,Cheng Chang,Dan Feng,Yu Xiao,Xiao Zhang,Yanling Pei,Lei Zheng,Di Wu,Shengkai Gong,Yue Chen,Jiaqing He,Mercouri G. Kanatzidis,Li-Dong Zhao +14 more
TL;DR: In this paper, the authors show that the addition of Mn (0-50%) induces multiple effects on the band structure and microstructure of SnTe, including tuning the Fermi level and promoting the convergence of the two valence bands, concurrently enhancing the Seebeck coefficient.
Journal ArticleDOI
Atomic-scale investigation on lithium storage mechanism in TiNb2O7,
Xia Lu,Zelang Jian,Zelang Jian,Zheng Fang,Lin Gu,Lin Gu,Yong-Sheng Hu,Wen Chen,Zhaoxiang Wang,Liquan Chen +9 more
TL;DR: In this article, a monoclinic layered structure of titanium niobium oxide (TiNb2O7) was synthesized by a solid state reaction method as an anode candidate for Li-ion batteries.
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Vacancy-enabled N 2 activation for ammonia synthesis on an Ni-loaded catalyst
Tian-Nan Ye,Sangwon Park,Yangfan Lu,Jiang Li,Masato Sasase,Masaaki Kitano,Masaaki Kitano,Tomofumi Tada,Hideo Hosono +8 more
TL;DR: It is reported that nickel-loaded lanthanum nitride (LaN) enables stable and highly efficient ammonia synthesis, owing to a dual-site mechanism that avoids commonly encountered scaling relations and illustrates the potential of using vacancy sites in reaction cycles.
Journal Article
Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures
TL;DR: In this paper, the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations are reported.
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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