Journal ArticleDOI
Relaxation of Crystals with the Quasi-Newton Method
TLDR
In this article, a quasi-Newton method is used to simultaneously relax the internal coordinates and lattice parameters of crystals under pressure, and the symmetry of the crystal structure is preserved during the relaxation.About:
This article is published in Journal of Computational Physics.The article was published on 1997-02-01. It has received 2209 citations till now. The article focuses on the topics: Brillouin zone & Quasi-Newton method.read more
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High-pressure phases of group-IV, III–V, and II–VI compounds
TL;DR: The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group IIIA-VA and IIB-VIA compounds.
Journal ArticleDOI
Two-Dimensional Boron Monolayer Sheets
TL;DR: From an extensive structural search using the first-principles particle-swarm optimization (PSO) global algorithm, two boron monolayers (α(1)- and β(1-sheet) are predicted to be the most stable α- and β-types of borons sheets, respectively.
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Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques
TL;DR: (Article begins on next page)
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Electronic structure and optical properties of monoclinic clinobisvanite BiVO4
TL;DR: Density functional theory calculations were adopted in the present work, and it was found that its slightly distorted crystal structure enhances the lone-pair impact of Bi 6s states, leading to the special optical properties and excellent photocatalytic activities.
Journal ArticleDOI
Pressure-Induced Phase Transformation, Reversible Amorphization, and Anomalous Visible Light Response in Organolead Bromide Perovskite
Yonggang Wang,Yonggang Wang,Yonggang Wang,Xujie Lü,Wenge Yang,Ting Wen,Liuxiang Yang,Xiangting Ren,Lin Wang,Zheshuai Lin,Yusheng Zhao +10 more
TL;DR: The results not only show that hydrostatic pressure may provide an applicable tool for the organohalide perovskites based photovoltaic device functioning as switcher or controller, but also shed light on the exploration of more amorphous organometal composites as potential light absorber.
References
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Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Efficient pseudopotentials for plane-wave calculations
TL;DR: It is found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements.
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Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.
Journal Article
The ground state of the electron gas by a stochastic method
TL;DR: The results of the election were reported by the National Resource for Computing in Chemistry (NCI) as discussed by the authors, a non-profit organization for information technology in the chemical industry, which is based at the Berkeley Lab.