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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Probing the electronic and catalytic properties of a bimetallic surface with 3 nm resolution
Jin-Hui Zhong,Xi Jin,Lingyan Meng,Xiang Wang,Hai-Sheng Su,Zhilin Yang,Christopher T. Williams,Bin Ren +7 more
TL;DR: It is shown that TERS can chemically and spatially probe the site-specific chemical and physical properties of an atomically well-defined Pd(sub-monolayer)/Au(111) bimetallic model catalyst at 3 nm resolution in real space using phenyl isocyanide as a probe molecule.
Journal ArticleDOI
Deciphering chemical order/disorder and material properties at the single-atom level
Yongsoo Yang,Chien-Chun Chen,Chien-Chun Chen,Mary Scott,Mary Scott,Colin Ophus,Rui Xu,Alan Pryor,Li Wu,Fan Sun,Wolfgang Theis,Jihan Zhou,Markus Eisenbach,Paul R. C. Kent,Renat Sabirianov,Hao Zeng,Peter Ercius,Jianwei Miao +17 more
TL;DR: This work combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance the understanding of structure–property relationships at the fundamental level.
Journal ArticleDOI
Separation of enantiomers by their enantiospecific interaction with achiral magnetic substrates
Koyel Banerjee-Ghosh,Oren Ben Dor,Francesco Tassinari,Eyal Capua,Shira Yochelis,Amir Capua,See-Hun Yang,Stuart S. P. Parkin,Stuart S. P. Parkin,Soumyajit Sarkar,Leeor Kronik,Lech T. Baczewski,Ron Naaman,Yossi Paltiel +13 more
TL;DR: Here it is shown experimentally that the interaction of chiral molecules with a perpendicularly magnetized substrate is enantiospecific, and one enantiomer adsorbs preferentially when the magnetic dipole is pointing up, whereas the other adsorbing faster for the opposite alignment of the magnetization.
Journal Article
Real-space identification of intermolecular bonding with atomic force microscopy
TL;DR: In this article, a real-space visualization of the formation of hydrogen bonding in 8-hydroxyquinoline (8-hq) molecular assemblies on a Cu(111) substrate, using noncontact atomic force microscopy (NC-AFM).
Journal ArticleDOI
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
TL;DR: In this article, the authors performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals.
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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