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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Gram-Scale Aqueous Synthesis of Stable Few-Layered 1T-MoS2 : Applications for Visible-Light-Driven Photocatalytic Hydrogen Evolution.
TL;DR: In a proof-of-concept demonstration for the obtained material's applications, highly efficient photocatalytic activity is achieved by simply hybridizing metallic N-MoS2 with semiconducting CdS nanorods due to the synergistic effect.
Journal ArticleDOI
17% Efficient Organic Solar Cells Based on Liquid Exfoliated WS2 as a Replacement for PEDOT:PSS
Yuanbao Lin,Begimai Adilbekova,Yuliar Firdaus,Emre Yengel,Hendrik Faber,Muhammad Sajjad,Xiaopeng Zheng,Emre Yarali,Akmaral Seitkhan,Osman M. Bakr,Abdulrahman El-Labban,Udo Schwingenschlögl,Vincent Tung,Iain McCulloch,Frédéric Laquai,Thomas D. Anthopoulos +15 more
TL;DR: The achieved PCE is the highest reported to date for organic solar cells comprised of 2D charge transport interlayers and highlights the potential of TMDs as inexpensive HTLs for high-efficiency organic photovoltaics.
Journal ArticleDOI
Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors
TL;DR: In this article, the performance limits of monolayer transition metal dichalcogenide ( MX2) transistors with a ballistic MOSFET model were examined with an ab initio theory.
Journal ArticleDOI
Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide
Federico Brivio,Jarvist M. Frost,Jonathan M. Skelton,Adam Jackson,Oliver J. Weber,Mark T. Weller,Alejandro R. Goñi,Aurélien M. A. Leguy,Piers R. F. Barnes,Aron Walsh,Aron Walsh +10 more
TL;DR: In this paper, first-principles lattice dynamics (phonon spectrum) for each phase of the hybrid halide perovskite were reported, and the equilibrium structures compare well to solutions of temperature-dependent powder neutron diffraction.
Journal ArticleDOI
Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study
TL;DR: In this article, the relative stabilities of six possible surface oxygen vacancies numbered from Ov1 to Ov6 on the perfect In2O3(110) surface were examined, and the calculated oxygen vacancy formation energies showed that the D1 surface with the Ov1 defective site is the most thermodynamically favorable while the D4 surface had the least stable.
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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