From ultrasoft pseudopotentials to the projector augmented-wave method
TL;DR: 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.
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TL;DR: Z-scheme composite represents an ideal system for photocatalytic hydrogen evolution, but the charge transfer mechanism is still ambiguous, and how to design and construct such a system is a big challenge as mentioned in this paper.
319 citations
TL;DR: A two-dimensional crystal that possesses low indirect band gaps and high carrier mobilities similar to those of phosphorene, GeP3, which shows strong interlayer quantum confinement effects, resulting in a band gap reduction from mono- to bilayer and then to a semiconductor-metal transition between bi- and triple layer.
Abstract: We propose a two-dimensional crystal that possesses low indirect band gaps of 0.55 eV (monolayer) and 0.43 eV (bilayer) and high carrier mobilities similar to those of phosphorene, GeP3. GeP3 has a stable three-dimensional layered bulk counterpart, which is metallic and known from experiment since 1970. GeP3 monolayer has a calculated cleavage energy of 1.14 J m–2, which suggests exfoliation of bulk material as viable means for the preparation of mono- and few-layer materials. The material shows strong interlayer quantum confinement effects, resulting in a band gap reduction from mono- to bilayer, and then to a semiconductor–metal transition between bi- and triple layer. Under biaxial strain, the indirect band gap can be turned into a direct one. Pronounced light absorption in the spectral range from ∼600 to 1400 nm is predicted for monolayer and bilayer and promises applications in photovoltaics.
318 citations
TL;DR: The computer program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the Projector Augmented Wave (PAW) method and is applicable to materials throughout the periodic table.
318 citations
TL;DR: In this article, the authors show the large area growth of high quality vertically aligned PtSe 2, and its application to photodetectors based on PtSe2GaAs heterojunctions which exhibit a broadband sensitivity to illumination ranging from deep ultraviolet to near-infrared light, with a peak sensitivity in the region from 650 to 810 nm.
Abstract: This work shows the large‐area growth of high‐quality vertically aligned PtSe 2 , and its application to photodetectors based on PtSe 2 ‐GaAs heterojunctions which exhibit a broadband sensitivity to illumination ranging from deep ultraviolet to near‐infrared light, with a peak sensitivity in the region from 650 to 810 nm. The high‐performance broadband photodetector will develop the next‐generation 2D Group‐10 materials based optoelectronic devices.
318 citations
TL;DR: The projector augmented wave (PAW) method as mentioned in this paper is an all-electron method for efficient ab initio molecular dynamics simulations with full wave functions, which extends and combines the traditions of existing augmented wave methods and the pseudopotential approach.
Abstract: A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab initio molecular dynamics simulations with full wave functions. It extends and combines the traditions of existing augmented wave methods and the pseudopotential approach. Without sacrificing efficiency, the PAW method avoids transferability problems of the pseudopotential approach and it has been valuable to predict properties that depend on the full wave functions.
318 citations
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Book•
31 Dec 1993
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.
Abstract: With its extreme accuracy and reasonable computational efficiency, 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. This volume presents a thorough and self-conta
1,150 citations