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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Graphyne and Graphdiyne: Promising Materials for Nanoelectronics and Energy Storage Applications
K. Srinivasu,Swapan K. Ghosh +1 more
TL;DR: In this paper, first-principles calculations were carried out to investigate lithium-dispersed two-dimensional carbon allotropes, viz. graphyne and graphdiyne, for their applications as lithium storage and hydrogen storage materials.
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Electric-field control of magnetism in few-layered van der Waals magnet
Zhi Wang,Tongyao Zhang,Mei Ding,Baojuan Dong,Yanxu Li,Mao-Lin Chen,Xiaoxi Li,Yong Li,Da Li,Chuankun Jia,Lidong Sun,Huaihong Guo,Dong-Ming Sun,Yuansen Chen,Teng Yang,Jing Zhang,Shimpei Ono,Zheng Vitto Han,Zhidong Zhang +18 more
TL;DR: In this article, an ionic gate controlled magnetism in van der Waals magnets has been demonstrated in a few-layered semiconducting Cr$2}$Ge$ 2}$Te$ 6} devices.
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Atomically thin group v elemental films: theoretical investigations of antimonene allotropes.
TL;DR: The calculations show that free-standing α and β allotropes of antimonene are stable and semiconducting, which opens up the possibility of their applications in optoelectronics.
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Engineering Crystal Facet of α-MnO2 Nanowire for Highly Efficient Catalytic Oxidation of Carcinogenic Airborne Formaldehyde
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Functionalization of perovskite thin films with moisture-tolerant molecules
TL;DR: In this paper, hydrophobic tertiary and quaternary alkyl ammonium cations were successfully assembled on the perovskite surface as efficient water-resisting layers via a facile surface functionalization technique.
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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