论文标题
晶格失真的相互作用和在费米级附近的乐队以$ a $ tio $ _3 $（$ a $ = ca，sr，ba）
Interplay of lattice distortion and bands near the Fermi level in $A$TiO$_3$ ($A$=Ca, Sr, Ba)
论文作者
论文摘要
$ A $ a $ tio $ _3 $（$ a $ = ca，sr，ba）的结构和电子属性已在无应变的情况下进行了研究，并使用第一原则计算进行了逼真的限制。我们努力找出温和的晶格扭曲与带盖的相互作用，三$ a $ tio $ _3 $ _3 $ tio $ _3 $的家庭成员迄今为止一直持怀疑态度。我们发现，在大多数材料科学研究中，电子结构对菌株（压缩或拉伸）特别敏感。我们的结果表明，在轻度菌株下； bandGap（$ e_ {gap} $），在压缩下增加，在张力下减少。在所有三种材料中，发现带隙和晶格参数（$ a $）与$ 2.19 <x <x <3.1 $的轻度失真相关。所有这些变化都归因于这些晶体中静电和共价的相互作用。这项工作充当了带隙工程的标准，以在这些滴定物中获得所需的属性，以实现可行的未来应用。
The structural and electronic properties of $A$TiO$_3$ ($A$=Ca, Sr, Ba) have been investigated under strain-free situation and with realistic constraints using first-principles calculations. We endeavored to find out the interplay between mild lattice distortions and bandgap in three $A$TiO$_3$ family members that has remained skeptical to date. We found out that the electronic structure was particularly sensitive to strains (compressive or tensile) as expected in most materials science studies. Our results indicate that under mild strains; the bandgap ($E_{gap}$), increased under compression and decreased under tension. In all the three materials, the bandgap and the lattice parameter ($a$) were found to relate as $E_{gap}\propto \frac{1}{a^x}$ for mild distortions with $2.19<x<3.1$. All these changes are attributed to the interplay of electrostatics and covalency in these crystals. This work acts as a yardstick on bandgap engineering to achieve desired properties in these titanates for feasible future applications.
