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
More filters
Journal ArticleDOI
Understanding the complex metallic element Mn. I. Crystalline and noncollinear magnetic structure of α-Mn
TL;DR: In this article, an ab initio spin-density functional study of the structural and magnetic properties of manganese is presented, showing that the strange properties of Mn arise from conflicting tendencies to simultaneously maximize according to Hund's rule the magnetic spin moment and the bond strength, as expected for a half-filled d band.
Journal ArticleDOI
Top–down fabrication of sub-nanometre semiconducting nanoribbons derived from molybdenum disulfide sheets
Xiaofei Liu,Tao Xu,Xing Wu,Zhuhua Zhang,Jin Yu,Hao Qiu,Jinhua Hong,Chuanhong Jin,Jixue Li,Xinran Wang,Litao Sun,Wanlin Guo +11 more
TL;DR: It is found that robust ultrafine molybdenum-sulfide ribbons with a uniform width of 0.35 nm can be widely formed between holes created in a MoS2 sheet under electron irradiation, and a novel top–down route for controllable fabrication of functional building blocks for sub-nanometre electronics is shown.
Journal ArticleDOI
High-throughput combinatorial database of electronic band structures for inorganic scintillator materials.
TL;DR: The first step of this task is reported: the calculation of band structures for 7439 compounds intended for the research of scintillator materials for γ-ray radiation detection.
Journal Article
Tuning the Electronic and Chemical Properties of Monolayer MoS$_2$ Adsorbed on Transition Metal Substrates
TL;DR: It is demonstrated that the introduction of a metal substrate can substantially alter the chemical reactivity of the adsorbed MoS(2) layer, and the enhanced binding of hydrogen is attributed in part to a stronger H-S coupling enabled by the transferred charge from the substrate to the MoS (2) overlayer.
Journal ArticleDOI
NASICON-type air-stable and all-climate cathode for sodium-ion batteries with low cost and high-power density.
Mingzhe Chen,Weibo Hua,Jin Xiao,David L Cortie,Weihua Chen,En-Hui Wang,En-Hui Wang,Zhe Hu,Qinfen Gu,Xiaolin Wang,Sylvio Indris,Shulei Chou,Shi Xue Dou +12 more
TL;DR: A NASICON-type low-cost Fe-based cathode material for sodium ion batteries which allows for long-term cycling and high-power density and is featured by its air stability and all-climate property with 3D diffusion pathways for Na+ ions.
References
More filters
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.
Related Papers (5)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more