晶界
材料科学
兴奋剂
电子结构
星团(航天器)
凝聚态物理
密度泛函理论
化学
冶金
计算化学
物理
微观结构
光电子学
计算机科学
程序设计语言
作者
Hyunju Chang,Young Cheol Choi,Jae Do Lee,Hongsuk Yi
摘要
The atomic and electronic structures of pristine, Mn- and Nb-doped grain boundaries in SrTiO3 are investigated by atomistic simulations and cluster calculations. The atomic structures of (310) symmetric tilt grain boundaries in SrTiO3 are determined by atomistic simulation using empirical potentials. The defect energies of Mn(Nb)-doped models are calculated and discussed in relation to the concentration profiles of Mn(Nb) in SrTiO3 grain boundaries. The local electronic structures near Mn(Nb)-doped grain boundaries in SrTiO3 are determined using embedded cluster calculations based on the density functional theory. The charge density of each system is calculated to elucidate the electronic structure of the grain boundary. The calculation results agree well with previous experimental observations of the atomic structures and grain boundary charges near the Mn(Nb)-doped grain boundary in SrTiO3.
科研通智能强力驱动
Strongly Powered by AbleSci AI