论文标题
光学签名，以区分Mott-Hubbard，中级和电荷转移绝缘子
Optical signature for distinguishing between Mott-Hubbard, intermediate and charge-transfer insulators
论文作者
论文摘要
确定过渡金属化合物中带隙的性质仍然具有挑战性。我们提出了使用杂种功能性伪电势对COO的电子和光学性质的第一原理研究。我们表明，光吸收光谱可以提供清晰的指纹，以区分Mott-Hubbard，中间和电荷转移绝缘子。由于$ d $ -d $和$ d $和$ p $ -D $激发的唯一相互作用，峰值卫星的质量差异反映了这种歧视，因此仅凭实验数据就可以识别，这与需要其他理论解释的现有方法不同。我们得出的结论是，正如最初认为的那样，首席运营官是中间的，而不是莫特 - 哈伯德绝缘子。
Determining the nature of band gaps in transition-metal compounds remains challenging. We present a first-principles study on electronic and optical properties of CoO using hybrid functional pseudopotentials. We show that optical absorption spectrum can provide a clear fingerprint to distinguish between Mott-Hubbard, intermediate and charge-transfer insulators. This discrimination is reflected by the qualitative difference in peak satellites due to unique interplay between $d$-$d$ and $p$-$d$ excitations, thus allowing identification from experimental data alone, unlike the existing methods that require additional theoretical interpretation. We conclude that the CoO is an intermediate, rather than a Mott-Hubbard insulator as is initially believed.
