Carrasco J, Lopez N, Illas F
Departamento Química Física and Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona i Parc Científic, C/Martí i Franquès 1, E-08028 Barcelona, Spain.
Phys Rev Lett. 2004 Nov 26;93(22):225502. doi: 10.1103/PhysRevLett.93.225502. Epub 2004 Nov 24.
Oxygen vacancies in metal oxides are known to determine their chemistry and physics. The properties of neutral oxygen vacancies in metal oxides of increasing complexity (MgO, CaO, alpha-Al2O3, and ZnO) have been studied using density functional theory. Vacancy formation energies, vacancy-vacancy interaction, and the barriers for vacancy migration are determined and rationalized in terms of the ionicity, the Madelung potential, and lattice relaxation. It is found that the Madelung potential controls the oxygen vacancy properties of highly ionic oxides whereas a more complex picture arises for covalent ZnO.
众所周知，金属氧化物中的氧空位决定了它们的化学和物理性质。利用密度泛函理论研究了复杂度不断增加的金属氧化物（MgO、CaO、α-Al2O3和ZnO）中中性氧空位的性质。根据离子性、马德隆势和晶格弛豫确定并合理化了空位形成能、空位-空位相互作用以及空位迁移的势垒。研究发现，马德隆势控制着高离子性氧化物的氧空位性质，而对于共价性的ZnO则呈现出更为复杂的情况。
