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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First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
Maytal Caspary Toroker,Dalal K. Kanan,Nima Alidoust,Leah Y. Isseroff,Peilin Liao,Emily A. Carter +5 more
TL;DR: First principles quantum mechanics calculations of the band edge positions in five transition metal oxides are presented and the feasibility of using these materials in photoelectrochemical cells that produce fuels, including hydrogen, methane, methanol, and formic acid is discussed.
Journal ArticleDOI
First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al
TL;DR: In this paper, the first-principles projector-augmented wave method was used to estimate the vibrational contribution of Ni and Ni3Al to the Helmholtz free energy.
Journal ArticleDOI
The Thermoelectric Properties of Bismuth Telluride
Ian T. Witting,Thomas C. Chasapis,Francesco Ricci,Matthew Peters,Nicholas A. Heinz,Geoffroy Hautier,G. Jeffrey Snyder +6 more
TL;DR: In this paper, the authors identify and quantify the key material properties that make Bi2Te3 such a good thermoelectric material, which can be used for benchmarking future improvements in Bi2TE3 or new replacement materials.
Journal ArticleDOI
Universal Behavior and Electric-Field-Induced Structural Transition in Rare-Earth-Substituted BiFeO3
Daisuke Kan,Lucia Palova,Varatharajan Anbusathaiah,C. J. Cheng,S. Fujino,Valanoor Nagarajan,Karin M. Rabe,Ichiro Takeuchi +7 more
TL;DR: In this article, a universal behavior in rare-earth (RE)-substituted perovskite BiFe0 3 is reported, where the structural transition from the ferroelectric rhombohedral phase to an orthorhombic phase exhibiting a double-polarization hysteresis loop and substantially enhanced electromechanical properties is found to occur independent of the rare earth dopant species.
Journal ArticleDOI
Structural evolution of atomically dispersed Pt catalysts dictates reactivity
Leo DeRita,Joaquin Resasco,Sheng Dai,Alexey Boubnov,Ho Viet Thang,Adam S. Hoffman,Insoo Ro,George W. Graham,George W. Graham,Simon R. Bare,Gianfranco Pacchioni,Xiaoqing Pan,Phillip Christopher +12 more
TL;DR: It was demonstrated that isolated Pt species can adopt a range of local coordination environments and oxidation states, which evolve in response to varied environmental conditions, which showed a strong influence on the chemical reactivity.
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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