Defect-mediated Jahn-Teller effect in layered LiNiO2

نویسندگان

چکیده

LiNiO2 (LNO)基态的晶体结构和电子结构长期以来存在着实验与理论计算不一致的争议. 实验上观测到LNO是空间群为 $$R\overline3m$$ 的半导体并且有局部的Jahn-Teller (JT)畸变, 但理论计算却表明它是处于亚稳态的金属并且没有任何的JT畸变. 本文基于杂化密度泛函理论HSE06, 首次模拟了与实验等同浓度(~3%)的Ni/Li反位缺陷对LNO的影响, 发现缺陷能够有效调控LNO中的JT效应. 在LNO中引入Ni/Li反位缺陷后, 其结构发生了局部的JT畸变, 并且其带隙值约为0.5 eV, 这些计算结果都和实验现象非常吻合. Ni/Li反位通过粒径效应和库伦作用, 既能诱发JT畸变, 又能阻碍畸变之间的协同作用, 避免相变到C2/m, 而只产生局部的JT畸变. 本文提出了一种新的策略来解释LNO基态晶体结构和电子结构长期以来的争议, 对推动富镍层状材料的设计和应用具有重要意义.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Jahn - Teller Effect in Diamond - like Carbon

The Jahn-Teller effect used semi-theoretically to analyse UV-visible spectra of the diamond like-carbon films on Si substrates. By deconvolution of UV-visible absorption spectra of the typical films, different absorption lines found. For each sample, six lines which were related to V • by Jahn-Teller effect are distinguished. Our theoretical approach based on distortion of the V • as the conseq...

متن کامل

Jahn-Teller effect in trigonal symmetry : 3dn ions in corundum

2014 The theory of the Jahn-Teller effect is treated for the case of trigonal symmetry and strong vibronic interaction. The vibronic Hamiltonian is established assuming that the vibrational modes are any E modes whatsoever but respecting the trigonal symmetry. The trigonal potential and the vibronic interaction are diagonalized at the same time, in the basis of the cubic T1 or T2 electronic sta...

متن کامل

Jahn-Teller effect in the augmented Hubbard model

We investigate the effects induced by the interplay of microscopic degrees of freedom. In many cases, one has to consider spin and orbital degeneracy to explain complex structures of magnetic and orbital order. Frequently, attention is focused on electronic correlations. We study how the interaction of electrons with lattice degrees of freedom modifies the pure electronic case. Because of orbit...

متن کامل

Experimental evidence of a dynamic Jahn - Teller effect in C

S. E. Canton, 2, ∗ A. J. Yencha, E. Kukk, J. D. Bozek, M. C. A. Lopes, G. Snell, and N. Berrah Department of Physics, Western Michigan University, Kalamazoo MI 49008 Lawrence Berkeley National Laboratory, ALS, University of California, Berkeley CA 94720 Department of Chemistry, State University of New-York at Albany, Albany, NY 12222 Department of Physical Sciences, Oulu University, Linnanmaa, ...

متن کامل

PBE+U calculations of the Jahn-Teller effect in PrO2

The Jahn-Teller distortion in praseodymium dioxide PrO2 has been studied using density functional theory with the PBE+U functional for the exchange-correlation energy. Various possible distortions were suggested based on recent neutron diffraction experiments C. H. Gardiner et al., Phys. Rev. B 70, 024415 2004 . We could identify the most likely distorted structure with a magnitude of the disto...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Science China. Materials

سال: 2022

ISSN: ['2095-8226', '2199-4501']

DOI: https://doi.org/10.1007/s40843-021-1946-9