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
Graphene adhesion on MoS₂ monolayer: an ab initio study.
TL;DR: A detailed analysis of the electronic structure indicates that the nearly linear band dispersion relation of graphene can be preserved in MoS(2)/graphene hybrid accompanied by a small band-gap opening due to the variation of on-site energy induced by MoS (2).
Journal ArticleDOI
Lithium Peroxide Surfaces Are Metallic, While Lithium Oxide Surfaces Are Not
TL;DR: The thermodynamic stability and electronic structure of 40 surfaces of lithium peroxide and lithium oxide were characterized using first-principles calculations to explain observations of electrochemical reversibility for systems in which Li(2)O (2) is the discharge product and the irreversibility of systems that discharge to Li( 2)O.
Journal ArticleDOI
Polyamorphism in a metallic glass
Hongwei Sheng,Haozhe Liu,Haozhe Liu,Yongqiang Cheng,J. Wen,Peter L. Lee,W. K. Luo,Sarvjit Shastri,En Ma +8 more
TL;DR: In situ X-ray diffraction observation of a pressure-induced transition between two distinct amorphous polymorphs in a Ce(55)Al(45) metallic glass opens a new avenue towards technologically useful amorphously alloys that are compositionally identical but with different thermodynamic, functional and rheological properties due to different bonding and structural characteristics.
Journal ArticleDOI
Decoupling electrolytes towards stable and high-energy rechargeable aqueous zinc–manganese dioxide batteries
Cheng Zhong,Bin Liu,Jia Ding,Xiaorui Liu,Yuwei Zhong,Yuan Li,Changbin Sun,Xiaopeng Han,Yida Deng,Naiqin Zhao,Wenbin Hu +10 more
TL;DR: In this article, an electrolyte-decoupling strategy was proposed to maximize the full potential of Zn-MnO2 batteries by simultaneously enabling the optimal redox chemistry of both the Zn and MnO2 electrodes.
Journal ArticleDOI
Synthesis of Mo4VAlC4 MAX Phase and Two-Dimensional Mo4VC4 MXene with Five Atomic Layers of Transition Metals
Grayson Deysher,Christopher E. Shuck,Kanit Hantanasirisakul,Nathan C. Frey,Alexandre C. Foucher,Kathleen Maleski,Asia Sarycheva,Vivek B. Shenoy,Eric A. Stach,Babak Anasori,Babak Anasori,Yury Gogotsi +11 more
TL;DR: This study demonstrates the existence of an additional subfamily of M5X4Tx MXenes as well as a twinned structure, allowing for a wider range of 2D structures and compositions for more control over properties, which could lead to many different applications.
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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