Alay-e-Abbas S M, Shaukat A
Department of Physics, University of Sargodha, 40100 Sargodha, Pakistan. Department of Physics, GC University Faisalabad, Allama Iqbal Road, 38000 Faisalabad, Pakistan.
J Phys Condens Matter. 2014 Oct 29;26(43):435501. doi: 10.1088/0953-8984/26/43/435501. Epub 2014 Oct 9.
The formation of intrinsic vacancy defects in barium hafnate, BaHfO3 and their corresponding electronic structures have been investigated using first-principles calculations. The thermodynamics of pristine and vacancy defects containing barium hafnate have been analyzed. Formation energies for neutral and fully charged Ba, Hf and O vacancies have been evaluated for determining their stability with respect to different chemical environments. From the calculated electronic structure and density of states, it is found that cation deficient barium hafnate is hole-doped, while the incorporation of oxygen vacancy retains the insulating nature of this material. The defect reaction energies for partial and full Schottky reactions are also computed, which controls the properties of non-stoichiometric barium hafnate.
利用第一性原理计算研究了铪酸钡（BaHfO₃）中本征空位缺陷的形成及其相应的电子结构。分析了纯净的和含有空位缺陷的铪酸钡的热力学性质。评估了中性和完全带电的Ba、Hf和O空位的形成能，以确定它们在不同化学环境下的稳定性。从计算得到的电子结构和态密度发现，阳离子缺陷的铪酸钡是空穴掺杂的，而氧空位的引入保持了该材料的绝缘性质。还计算了部分和完全肖特基反应的缺陷反应能，其控制着非化学计量铪酸钡的性质。
