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
Lasing in robust cesium lead halide perovskite nanowires
Samuel W. Eaton,Minliang Lai,Natalie A. Gibson,Natalie A. Gibson,Andrew B. Wong,Andrew B. Wong,Letian Dou,Letian Dou,Jie Ma,Lin-Wang Wang,Stephen R. Leone,Stephen R. Leone,Peidong Yang,Peidong Yang +13 more
TL;DR: Low-temperature, solution-phase growth of cesium lead halide nanowires exhibiting low-threshold lasing and high stability are reported, which makes these nanowire lasers attractive for device fabrication.
Journal ArticleDOI
Diisopropylammonium Bromide Is a High-Temperature Molecular Ferroelectric Crystal
Da Wei Fu,Hong-Ling Cai,Yuanming Liu,Qiong Ye,Wen Zhang,Yi Zhang,Xue Yuan Chen,Gianluca Giovannetti,Massimo Capone,Jiangyu Li,Ren-Gen Xiong +10 more
TL;DR: DIPAB is a molecular alternative to perovskite ferroelectrics and ferroelectric polymers in sensing, actuation, data storage, electro-optics, and molecular or flexible electronics and exhibits good piezoelectric response and well-defined ferro electric domains.
Journal ArticleDOI
Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation
TL;DR: In this paper, the authors exploit the strategy of cation-transmutation to design stable inorganic Pb-free halide perovskites for solar cells, which form a rich class of quaternary halides in double-perovskite structure.
Journal ArticleDOI
Lithium Diffusion in Graphitic Carbon
Kristin A. Persson,Kristin A. Persson,Vijay A. Sethuraman,Vijay A. Sethuraman,Laurence J. Hardwick,Laurence J. Hardwick,Yoyo Hinuma,Yoyo Hinuma,Ying Shirley Meng,Ying Shirley Meng,Anton Van der Ven,Venkat Srinivasan,Robert Kostecki,Gerbrand Ceder +13 more
TL;DR: In this paper, the authors used the Devanathan- Stachurski electrochemical methodology combined with ab initio computations to deconvolute and quantify the mechanism of lithium ion diffusion in highly oriented pyrolytic graphite (HOPG).
Journal ArticleDOI
Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy
TL;DR: In this article, the stacking fault energy of two-to-five-component equiatomic alloys has been determined from x-ray diffraction measurements using first-principles electronic structure calculations.
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