Journal ArticleDOI
Chains of trans‐edge‐sharing molybdenum octahedra: metal‐metal bonding in extended systems
Timothy Hughbanks,Roald Hoffmann +1 more
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This article is published in ChemInform.The article was published on 1983-06-01. It has received 343 citations till now. The article focuses on the topics: Molybdenum.read more
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Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets.
TL;DR: A way to re-extract Hamilton-weighted populations from plane-wave electronic-structure calculations to develop a tool analogous to the familiar crystal orbital Hamilton population (COHP) method is described, dubbed "projected COHP" (pCOHP), and its viability is demonstrated using examples of covalent, ionic, and metallic crystals.
Journal ArticleDOI
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT
Stefan Maintz,Volker L. Deringer,Andrei L. Tchougréeff,Andrei L. Tchougréeff,Richard Dronskowski +4 more
TL;DR: The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave density‐functional theory output and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry.
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Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions
TL;DR: Novel 2D mono-elemental semiconductors, namely monolayered arsenene and antimonene, with wide band gaps and high stability were now developed based on first-principles calculations, which could pave the way for transistors with high on/off ratios, optoelectronic devices working under blue or UV light, and mechanical sensors based on new 2D crystals.
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Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids.
TL;DR: A novel computational technique is proposed by transferring the PW/PAW wavefunctions to a properly chosen local basis using analytically derived expressions that recovers the total and projected electronic DOS with a high degree of confidence, and yields a realistic chemical‐bonding picture in the framework of the projected COHP method.
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On the Way to Rechargeable Mg Batteries: The Challenge of New Cathode Materials†
TL;DR: In this paper, the authors compare different strategies for developing Mg battery cathodes, like the use of nanoscale cathode materials, hybrid intercalation compounds containing bound water or other additional anion groups that can presumably screen the charge of the inserted cations, and cluster-containing compounds with efficient attainment of local electroneutrality.
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Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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