Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TLDR
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.Abstract:
A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.read more
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Journal ArticleDOI
Laser-induced porous graphene films from commercial polymers
Jian Lin,Zhiwei Peng,Yuanyue Liu,Francisco Ruiz-Zepeda,Ruquan Ye,Errol L. G. Samuel,Miguel Jose Yacaman,Boris I. Yakobson,James M. Tour +8 more
TL;DR: A one-step, scalable approach for producing and patterning porous graphene films with 3-dimensional networks from commercial polymer films using a CO2 infrared laser to provide a rapid route to polymer-written electronic and energy storage devices.
Journal ArticleDOI
Ruddlesden-Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors
Constantinos C. Stoumpos,Duyen H. Cao,Daniel J. Clark,Joshua Young,Joshua Young,James M. Rondinelli,Joon I. Jang,Joseph T. Hupp,Mercouri G. Kanatzidis +8 more
TL;DR: In this paper, a large scale synthesis, crystal structure, and optical characterization of the 2D (CH3(CH2)3NH3)n−1PbnI3n+1 (n = 1, 2, 3, 4, ∞) perovskites is presented.
Journal ArticleDOI
Density functional theory for transition metals and transition metal chemistry
TL;DR: In this article, the authors introduce density functional theory and review recent progress in its application to transition metal chemistry, including local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and solids.
Journal ArticleDOI
Band offsets and heterostructures of two-dimensional semiconductors
TL;DR: In this paper, the band offsets and heterostructures of monolayer and few-layer transition-metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te) are investigated from first principles calculations.
Journal ArticleDOI
Optimization methods for finding minimum energy paths.
TL;DR: If a highly accurate MEP is desired, it is found to be more efficient to descend from the saddle to the minima than to use a chain-of-states method with many images.
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