The electronic structure of lithium halide LiX (X = F, Cl, Br) monomers and dimers is investigated by focusing mainly on the vertical ionization energies in the entire valence region. For the monomers the electron affinities are also studied. The investigations are performed using two Green-...
A model for this defect has been developed utilizing ab initio self-consistent-field, electronic-structure calculations. In this model, the interstitial lithium nucleus lies on a crystal twofold axis passing through two adjacent silicon ions, and has a nearly neutral charge but very low spin ...
Electronic structure of lithium graphite Solid State Commun., 33 (1980), pp. 1127-1130 View in ScopusGoogle Scholar Zachara et al., 1989 J.M. Zachara, J.A. Kittrick, L.S. Dake, J.B. Harsh Solubility and surface Spectroscopy of zinc precipitates on calcite Geochim. Cosmochim. Acta, 53...
Structure characterization It is well known that LiCoO2 cathode adopts the layered α-NaFeO2-type structure with R\(\bar{3}\)m space group and undergoes successive phase transitions from H1 phase to H2, M1, H3, H1-3, O1 phase during lithium extraction24. In order to facilitate accurate me...
Electronic structure, phonons, and high-temperature phonon-mediated superconductivity in lithium-intercalated diamond-like boron compounds Electron-phonon couplingWe present the first-principles calculations of lithium-intercalated diamond-like boron compounds LiB and LiB2. Although the pristine ... ZF Ouyang...
The influence of iron substitution on the electrochemical properties of Li1+xTi2−xFex(PO4)3/C composites as electrodes for lithium batteries The Li1+xTi2xFex(PO4)3/C series with 0 ≤x≤ 0.4 was prepared by a sol–gel method. XRD patterns showed a rhombohedral phase and minor contribut...
The two Ni coordination states put in evidence in Part 1 indicate distinct connections with the silicate glass structure. If low field-strength cations are... GG Calas - 《Geochimica Et Cosmochimica Acta》 被引量: 139发表: 1993年 High‐Performance Olivine for Lithium Batteries: Effects of Ni/...
摘要: Solution-Processed Lithium-Doped ZnO Electron Transport Layer for Efficient Triple Cation (Rb, MA, FA) Perovskite Solar Cells关键词: electrode polarization electron injection barrier perovskite solar cell ZnO ETL trap state passivation intersitital Li doping ...
structure and residual resistivity. The CPA method is a self-consistent theory of the effects of substitutional disorder on the configurationally averaged single-site properties of alloys. As such it includes, the effect of [δ, ΔExch] on electronic band structure and quasiparticle lifetime on ...
(3D) interfacial structure27. These approaches improve the wettability and thus reduce Li dendrite propagation to some extent; however, lithium penetration through the electrolyte still occurs with increased current density or extended cycling time28. These results indicate that improvement of interfacial ...