Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TLDR
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
Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds
TL;DR: In this article, first-principles electronic structure calculations were performed for zinc-blende chalcogenide semiconductors, from binary to ternary to quaternary compounds, and the band structure changes in the cation substitution were analyzed in terms of the band offsets and band character decomposition.
Journal ArticleDOI
Extraordinarily Strong Interlayer Interaction in 2D Layered PtS2.
TL;DR: Platinum disulfide (PtS2), a new member of the group-10 transition-metal dichalcogenides, is studied experimentally and theoretically and can be explained by strongly interlayer interaction from the pz orbital hybridization of S atoms.
Journal ArticleDOI
Chemical vapor deposition of layered two-dimensional MoSi2N4 materials
Yi Lun Hong,Yi Lun Hong,Zhibo Liu,Lei Wang,Lei Wang,Tianya Zhou,Tianya Zhou,Wei Ma,Wei Ma,Chuan Xu,Shun Feng,Shun Feng,Long Chen,Mao-Lin Chen,Mao-Lin Chen,Dong-Ming Sun,Dong-Ming Sun,Xing-Qiu Chen,Xing-Qiu Chen,Hui-Ming Cheng,Wencai Ren,Wencai Ren +21 more
TL;DR: It is reported that introducing silicon during chemical vapor deposition growth of molybdenum nitride passivates the surface and prevents island formation, which enabled the growth of centimeter-scale monolayer films of MoSi2N4.
Journal ArticleDOI
Dislocation mechanisms and 3D twin architectures generate exceptional strength-ductility-toughness combination in CrCoNi medium-entropy alloy
Z. Zhang,Hongwei Sheng,Zhang-Jie Wang,Bernd Gludovatz,Ze Zhang,Easo P. George,Qian Yu,Scott X. Mao,Scott X. Mao,Robert O. Ritchie,Robert O. Ritchie +10 more
TL;DR: Deformation mechanisms in the medium-entropy alloy CrCoNi that exhibits one of the highest combinations of strength, ductility and toughness on record are examined, finding that a three-dimensional (3D) hierarchical twin network forms from the activation of three twinning systems.
Journal ArticleDOI
A red metallic oxide photocatalyst
TL;DR: Here it is clearly demonstrated for the first time the use of a red metallic oxide, Sr(1-x)NbO(3) as an effective photocatalyst.
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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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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