High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds
Yao Cai,Wei Xie,Yin Ting Teng,Padinhare Cholakkal Harikesh,Biplab Ghosh,Patrick Huck,Kristin A. Persson,Nripan Mathews,Subodh Mhaisalkar,Matthew Sherburne,Mark Asta +10 more
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Double perovskite halides are a class of materials with diverse chemistries that are amenable to solution-based synthesis routes, and display a range of properties for a variety of potential applic...Abstract:
Double perovskite halides are a class of materials with diverse chemistries that are amenable to solution-based synthesis routes, and display a range of properties for a variety of potential applic...read more
Citations
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Incorporating Rare‐Earth Terbium(III) Ions into Cs 2 AgInCl 6 :Bi Nanocrystals toward Tunable Photoluminescence
TL;DR: In this article, the authors established relationships between rare-earth ions doping and intrinsic emission of lead-free double perovskite Cs2 AgInCl6 NCs to impart and tune the optical performances in the visible light region.
Journal ArticleDOI
Efficient White Photoluminescence from Self-Trapped Excitons in Sb3+/Bi3+-Codoped Cs2NaInCl6 Double Perovskites with Tunable Dual-Emission
Bo Zhou,Zexiang Liu,Shaofan Fang,Haizhe Zhong,Bingbing Tian,Ye Wang,Henan Li,Hanlin Hu,Yumeng Shi +8 more
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Database of Two-Dimensional Hybrid Perovskite Materials: Open-Access Collection of Crystal Structures, Band Gaps, and Atomic Partial Charges Predicted by Machine Learning
Ekaterina I. Marchenko,Sergey A. Fateev,Andrey A. Petrov,Vadim V. Korolev,Artem Mitrofanov,Andrey V. Petrov,Eugene A. Goodilin,Alexey Tarasov +7 more
TL;DR: The first open-access database of hybrid organic-inorganic materials with a perovskite-like crystal structure is described in this article, which includes 515 hybrid organic and inorganic materials.
Journal ArticleDOI
Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
TL;DR: In this paper, a density functional theory screening of the hybrid double perovskites (MA)2TlBiX6 (BI=K,Cu,Ag,Tl; X=Cl,Br,I) was presented.
Journal ArticleDOI
Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing
Christopher J. Bartel,Jacob M. Clary,Christopher Sutton,Derek Vigil-Fowler,Bryan R. Goldsmith,Aaron M. Holder,Aaron M. Holder,Charles B. Musgrave +7 more
TL;DR: The role of the double perovskite structure in enabling these unique properties is probed through analysis of the electronic structures and chemical bonding of these compounds as compared with other transition metal and alkali transition metal halides.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
TL;DR: The effective ionic radii of Shannon & Prewitt [Acta Cryst. (1969), B25, 925-945] are revised to include more unusual oxidation states and coordinations as mentioned in this paper.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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