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
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Facts and fictions about polymorphism.
TL;DR: It is found that molecular flexibility or size has no correlation with the ability of a compound to be polymorphic and one in three compounds in the CSD are polymorphic whilst at least one in two compounds from the Roche and Lilly set display polymorphism with a higher estimate when compounds are screened intensively.
Journal ArticleDOI
Selective conversion of furfural to methylfuran over silica-supported NiFe bimetallic catalysts
TL;DR: In this article, the conversion of furfural in H 2 over SiO 2 -supported Ni and Ni Fe bimetallic catalysts has been investigated at 1 bar in the 210-250°C temperature range.
Journal ArticleDOI
Synthesis and Characterization of the Nitrides of Platinum and Iridium
Jonathan C. Crowhurst,Jonathan C. Crowhurst,Alexander F. Goncharov,Alexander F. Goncharov,Babak Sadigh,Babak Sadigh,Cheryl L. Evans,Cheryl L. Evans,Peter G. Morrall,Peter G. Morrall,James Ferreira,James Ferreira,Art J. Nelson,Art J. Nelson +13 more
TL;DR: A recently synthesized platinum nitride (PtN) that was shown to have a large bulk modulus is evaluated, and a structure that is isostructural with pyrite and has the stoichiometry PtN2 is proposed.
Journal ArticleDOI
Mechanical Isolation of Highly Stable Antimonene under Ambient Conditions.
Pablo Ares,Fernando Aguilar-Galindo,David Rodríguez-San-Miguel,Diego A. Aldave,Sergio Díaz-Tendero,Manuel Alcamí,Manuel Alcamí,Fernando Martín,Fernando Martín,Julio Gómez-Herrero,Félix Zamora,Félix Zamora +11 more
TL;DR: Density functional theory confirms the experiments and predicts an electronic gap of ≈1 eV that highlights the use of antimonene for optoelectronics applications.
Journal ArticleDOI
Evaluation of Half‐Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
TL;DR: A theoretical evaluation of the thermoelectric-related electrical transport properties of 36 half-Heusler (HH) compounds, selected from more than 100 HHs, is carried out in this paper.
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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