论文标题
稀土铬铁矿的结构和电子特性:一项计算和实验研究
Structural and electronic properties of rare earth chromites: A computational and experimental study
论文作者
论文摘要
在这项工作中,已详细研究了RCRO3的稀土钙蛋白酶的结构,光学和电子特性,其中R代表稀土GD,TB,DY,HO,HO,ER和TM。这些化合物是通过轻松的柠檬酸盐途径合成的。 X射线衍射,拉曼光谱和UV-VIS光谱法用于揭示RCRO3中的结构演变。晶格参数CR3+ -O2--Cr3+键角和CRO6八面体畸变在很大程度上取决于稀土元件的离子半径。在普通梯度近似(GGA)中,Perdewburke-Ernzerhof(PBE)(PBE)和强烈约束且符合良好的标准(SCAN)元元GGA也用于计算RCRO3的结构和电子特性。计算了RCRO3的状态状态(DOS)的地下能量,晶格常数,电子结构和密度。这些提供了一些对RCRO3化合物系列的电子特性的见解。与PBE+U近似相比,使用Hubbard U校正(SCAN+U)具有Hubbard U校正(SCAN+U)的晶格参数和带隙的计算值与实验测量的值非常吻合,并显示出更准确性。发现RCRO3的带隙独立于实验和计算中元素R的离子半径
In this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula RCrO3, where R represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were synthesized through a facile citrate route. X-ray diffraction, Raman spectroscopy, and UV-Vis spectroscopy were used to reveal the structural evolutions in RCrO3. The lattice parameter, Cr3+-O2--Cr3+ bond angle, and CrO6 octahedral distortions were found to strongly depend on the ionic radii of the rare-earth element. First-principles calculations based on density-functional theory within the generalized gradient approximation (GGA) of Perdew- Burke- Ernzerhof (PBE) and strongly constrained-and-appropriately normed (SCAN) meta-GGA were also employed to calculate the structural and electronic properties of RCrO3. The ground-state energy, lattice constants, electronic structure, and density of states (DOS) of RCrO3 were calculated. These provide some insights into the electronic characteristics of the series of RCrO3 compounds. The calculated values of lattice parameters and band gaps with Hubbard U correction (SCAN+U) agree well with values measured experimentally and show more accuracy in predicting the ground-state crystal structure and band structure compared to PBE+U approximation. The band gap of RCrO3 is found to be independent of the ionic radii of the element R from both experiments and calculations