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Computational screening for novel solid-state electrolytes in Li_(3)MX_(6) composition
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作者 Olgert L.Dallakyan Alexey P.Maltsev +8 位作者 Ilya V.Chepkasov Misha A.Aghamalyan Areg A.Hunanyan Nane Z.Petrosyan Mikayel S.Chobanyan Mikayel T.Sahakyan Luiza G.Khachatryan Artem R.Oganov Hayk A.Zakaryan 《Journal of Energy Chemistry》 2026年第1期495-504,I0011,共11页
Halide solid-state electrolytes have gained significant attention in recent years due to their high ionic conductivity,making them promising candidates for future all-solid-state batteries.Recent studies have identifi... Halide solid-state electrolytes have gained significant attention in recent years due to their high ionic conductivity,making them promising candidates for future all-solid-state batteries.Recent studies have identified numerous crystal structures with the Li_(3)MX_(6)composition,although many remain unexplored across various chemical systems.In this research,we developed a comprehensive method to examine all conceivable space groups and structures within theLi-M-X system,where M includes In,Ga,and La,and X includes F,Cl,Br,and 1.Our findings revealed two metastable structures:Li_(3)InF_(6)with P3c1 symmetry and Li_(3)InI_(6)with C2/c symmetry,exhibiting ionic conductivities of 0.55 and 2.18mS/cm at 300K,respectively.Notably,the trigonal symmetry of Li3InF6 demonstrates that high ionic conductivities are not limited to monoclinic structures but can also be achieved with trigonal symmetries.The electrochemical stability windows,mechanical properties,and reaction energies of these materials with known cathodes suggest their potential for use in all-solid-state batteries.Additionally,we predicted the stability of novel materials,including Li_(5)InCl_(8),Li_(5)InBr_(8),Li_(5)InI_(8),LiIn_(2)Cl_(9),LiIn_(2)Br_(9),and LiIn_(2)I_(9). 展开更多
关键词 Solid state electrolyte HALIDES Novel materials DFT
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Wave packet dynamics of nonlinear Gazeau–Klauder coherent states of a position-dependent mass system in a Coulomb-like potential
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作者 Faustin Blaise Migueu Mercel Vubangsi +1 位作者 Martin Tchoffo Lukong Cornelius Fai 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第6期154-163,共10页
AD = 1 position-dependent mass approach to constructing nonlinear quantum states for a modified Coulomb potential is used to generate Gazeau–Klauder coherent states. It appears that their energy eigenvalues are scale... AD = 1 position-dependent mass approach to constructing nonlinear quantum states for a modified Coulomb potential is used to generate Gazeau–Klauder coherent states. It appears that their energy eigenvalues are scaled down by the quantum number and the nonlinearity coefficient. We study the basic properties of these states, which are found to be undefined on the whole complex plane, and some details of their revival structure are discussed. 展开更多
关键词 deformed Coulomb potential energy spectrum coherent states photon number distribution quantum revivals
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