Abstract The behavior of hydrogen in oxides is important to understand their functions; for example, some perovskites are fast proton conductors. Herein we study in detail the geometry, energetics, and chemical bonding of hydrogen in ABO3 perovskites from first principles. We find that hydrogen absorption to a lattice oxygen leads to structure distortion, especially in the (1 0 0) BO2 plane, and ~1.5% volume expansion. Density-of-states and crystal orbital Hamilton population (COHP) analyses indicate that the electron from hydrogen occupies the states at the conduction band minimum which correspond to the B O antibonding states and thereby weakens the B O covalent bonding. More interestingly, oxygen vacancy formation energy (OVFE), the integrated COHP of the B O bond, and the electronegativity difference between A and B are all found to be useful descriptors that correlate with hydrogen absorption energy (HAE).

中文翻译：

---

从第一性原理理解钙钛矿中的氢

摘要 氧化物中氢的行为对于理解它们的功能很重要；例如，一些钙钛矿是快速质子导体。在这里，我们从第一原理详细研究了 ABO3 钙钛矿中氢的几何结构、能量学和化学键合。我们发现氢吸收到晶格氧会导致结构畸变，尤其是在 (1 0 0) BO2 平面中，以及~1.5% 的体积膨胀。态密度和晶体轨道哈密顿布居 (COHP) 分析表明，来自氢的电子占据导带最小值处的态，对应于 BO 反键态，从而削弱了 BO 共价键。更有趣的是，氧空位形成能 (OVFE)，BO 键的综合 COHP，