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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Rb as an Alternative Cation for Templating Inorganic Lead-Free Perovskites for Solution Processed Photovoltaics
Padinhare Cholakkal Harikesh,Hemant Kumar Mulmudi,Biplab Ghosh,Teck Wee Goh,Yin Ting Teng,Krishnamoorthy Thirumal,Mark Lockrey,Klaus Weber,Teck Ming Koh,Shuzhou Li,Subodh Mhaisalkar,Nripan Mathews +11 more
TL;DR: In this article, Rb can template the formation of the desired layered phase irrespective of processing methodologies, enabling the demonstration of efficient lead-free perovskite solar cells.
Journal ArticleDOI
Comparison of the behavior of metal-organic frameworks and zeolites for hydrocarbon separations.
David Peralta,Gérald Chaplais,Angélique Simon-Masseron,Karin Barthelet,Céline Chizallet,Anne-Agathe Quoineaud,Gerhard D. Pirngruber +6 more
TL;DR: The results can be briefly summarized as follows: ZIFs (not carrying any polar functional groups) behave like apolar adsorbents and exhibit very interesting and unexpected molecular sieving properties and CUS-MOFs behave like polar adsorbent but show the specificity of preferring alkenes over aromatics.
Journal ArticleDOI
Regulating Li deposition at artificial solid electrolyte interphases
TL;DR: In this article, an artificial solid electrolyte interphase (SEI) layer on the lithium anode via magnetron sputtering deposition is proposed to promote uniform lithium electrodeposition.
Journal ArticleDOI
Prediction of Enhanced Catalytic Activity for Hydrogen Evolution Reaction in Janus Transition Metal Dichalcogenides
TL;DR: A density functional theory study of various Janus TMD monolayers as HER catalysts reveals that the introduction of in-gap states and a shift in the Fermi level in hydrogen adsorbed systems due to Janus asymmetry is the origin of enhanced HER activity.
Journal ArticleDOI
Probing Evolution of Twist-Angle-Dependent Interlayer Excitons in MoSe2/WSe2 van der Waals Heterostructures.
Pramoda K. Nayak,Yevhen Horbatenko,Seongjoon Ahn,Gwangwoo Kim,Jae-Ung Lee,Kyung Yeol Ma,A-Rang Jang,Hyunseob Lim,Dogyeong Kim,Sunmin Ryu,Hyeonsik Cheong,Noejung Park,Hyeon Suk Shin +12 more
TL;DR: In this article, the authors reported twist-angle-dependent interlayer excitons in MoSe2/WSe2 vdW HSs based on photoluminescence (PL) and van der Waals-corrected density functional theory calculations.
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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