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
Citations
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Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains.
Priya Johari,Vivek B. Shenoy +1 more
TL;DR: The results suggest that mechanical strains reduce the band gap of semiconducting TMDs causing an direct-to-indirect band gap and a semiconductor- to-metal transition, and highlight the importance of tensile and pure shear strains in tuning the electronic properties of T MDs.
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Bridging the g-C3N4 Interlayers for Enhanced Photocatalysis
TL;DR: In this article, the authors demonstrated that K-doped graphitic carbon nitride (g-C3N4) with a unique electronic structure possessed highly enhanced visible-light photocatalytic performance for NO removal.
Journal ArticleDOI
Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions
TL;DR: Using density functional theory coupled with Boltzmann transport equation with relaxation time approximation, the electronic structure is investigated and the charge mobility for a new carbon allotrope, the graphdiyne for both the sheet and nanoribbons is predicted.
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Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells
Jun Dai,Xiao Cheng Zeng +1 more
TL;DR: In this paper, the authors investigated the electronic properties of bilayer phosphorene with different stacking orders and found that the direct bandgap of the bilayers can vary from 0.78 to 1.04 eV.
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Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI3
TL;DR: In this paper, the authors examined the crystallographic and magnetic properties of single crystals of CrI3, an easily cleavable, layered and insulating ferromagnet with a Curie temperature of 61 K.
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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