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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Journal ArticleDOI
Lattice distortion in a strong and ductile refractory high-entropy alloy
Chanho Lee,Gian Song,Michael C. Gao,Rui Feng,Peiyong Chen,Jamieson Brechtl,Yan Chen,Ke An,Wei Guo,Jonathan D. Poplawsky,Song Li,A.T. Samaei,Wei Chen,Alice Hu,Hahn Choo,Peter K. Liaw +15 more
TL;DR: In this paper, a NbTaTiV refractory HEA with a single body-centered-cubic (BCC) structure using an integrated experimental and theoretical approach was developed.
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MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study
TL;DR: A type-II band alignment and a large built-in electric field are formed at the MoS2/ZnO interface, which ensure the enhanced separation of the photogenerated electron-hole pairs, indicating that it has potential for application in photovoltaic and photocatalytic devices.
Journal ArticleDOI
Modeling ofCeO2,Ce2O3, andCeO2−xin theLDA+Uformalism
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Ab Initio Calculation of Elastic Constants of Ceramic Crystals
TL;DR: In this paper, an effective computational scheme to calculate the complete set of independent elastic constants as well as other structural parameters including bulk modulus, shear modulus and Young's modulus for crystals is reported.
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Microtwinning and other shearing mechanisms at intermediate temperatures in Ni-based superalloys
Libor Kovarik,Raymond R. Unocic,Ju Li,Peter Maxwell Sarosi,Chen Shen,Yunzhi Wang,Michael J. Mills +6 more
TL;DR: In this article, the nature of microtwins and the microtwinning dislocations at the atomic level have been determined using High Angle Annular Dark Field Scanning Transmission Electron Microscopy imaging.
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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