Electric-field gradients at Ta impurities in Sc₂O₃ semiconductor

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• 作者：Diego Richard^a ; ^{richard@fisica.unlp.edu.ar} ; Emiliano L. Muñ ; oz^a ; Leonardo A. Errico^a ; ^b ; Mario Renter&iacute ; a^a
• 关键词：Sc2O3 ; Ta impurities ; Electric-Field Gradient ; APW+lo ; PAC ; Structural relaxations
• 刊名：Physica B
• 出版年：2012
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：15 August, 2012
• 卷：407
• 期：16
• 页码：3134-3136
• 文件大小：330 K

摘要

In this work we present an ab initio study of Ta-doped Sc₂O₃ semiconductor. Calculations were performed at dilute Ta impurities located at both cationic sites of the host structure, using the Augmented Plane Wave plus Local Orbitals (APW+lo) method. The structural atomic relaxations and the electric-field gradients (EFG) were studied for different charge states of the cell in order to simulate different ionization states of the double-donor Ta impurity. From the results for the EFG tensor at Ta impurity sites and the comparison with experimental results obtained using the Time-Differential 纬-纬 Perturbed-Angular-Correlations technique we could determined the structural distortions induced by the Ta impurity and the electronic structure of the doped-semiconductor.