Ab initio prediction of the structural, electronic and optical behavior of novel combinations of ternary perovskite oxides ATiO3 (A = Rb, Cs, Fr) using the Hubbard ‘U’ correction for optoelectronic devices
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DOI: 10.1007/s10825-020-01571-w
Abstract: The structural and optoelectronic properties of ATiO3 (A = Rb, Cs, and Fr) perovskite oxides in the cubic phase are investigated using an ab initio method based on density functional theory. The exchange correlation function is determined by… read more here.
Keywords: optoelectronic devices; prediction structural; structural electronic; electronic optical ... See more keywords
Ab initio prediction of thermoelectric performance of monolayer BiSbTe3
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2021.121963
Abstract: Abstract The transport properties on the monolayer BiSbTe3 were studied by density functional theory and Semi-classical Boltzmann Transport equation. For monolayer BiSbTe3, the band gap with TB-mBJ can be improved for monolayer BiSbTe3 comparing with… read more here.
Keywords: bisbte3; prediction thermoelectric; monolayer bisbte3; initio prediction ... See more keywords
Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice
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DOI: 10.1021/acs.jpcc.0c11203
Abstract: Here, we report a theoretical investigation devoted to the ab initio determination of the redox potentials E(Dn+/Dn+1) of a dopant D in a given host lattice. The knowledge of these potentials is of... read more here.
Keywords: host lattice; redox potentials; initio prediction; prediction redox ... See more keywords
Ab Initio Prediction of the ^{4}He(d,γ)^{6}Li Big Bang Radiative Capture.
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DOI: 10.1103/physrevlett.129.042503
Abstract: The rate at which helium (^{4}He) and deuterium (d) fuse together to produce lithium-6 (^{6}Li) and a γ ray, ^{4}He(d,γ)^{6}Li, is a critical puzzle piece in resolving the discrepancy between big bang predictions and astronomical… read more here.
Keywords: big bang; initio prediction; radiative capture; capture ... See more keywords