Towards predictive modeling of near-edge structures in electron energy-loss spectra of AlN-based ternary alloys

被引：37

作者：

Holec, D. ^{[1
,2
]}

Rachbauer, R. ^{[1
]}

Kiener, D. ^{[3
,4
]}

Cherns, P. D. ^{[2
]}

Costa, P. M. F. J. ^{[2
,5
]}

McAleese, C. ^{[2
]}

Mayrhofer, P. H. ^{[1
]}

Humphreys, C. J. ^{[2
]}

机构：

[1] Univ Leoben, Dept Phys Met & Mat Testing, A-8700 Leoben, Austria

[2] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England

[3] Austrian Acad Sci, Erich Schmid Inst Mat Sci, A-8700 Leoben, Austria

[4] Univ Leoben, Dept Mat Phys, A-8700 Leoben, Austria

[5] Univ Aveiro, Dept Ceram & Glass Engn, CICECO, P-3810193 Aveiro, Portugal

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 16期

基金：

英国工程与自然科学研究理事会; 奥地利科学基金会;

关键词：

GROUP-III NITRIDES; AB-INITIO; N-K; LOSS SPECTROSCOPY; STRUCTURE ELNES; CONDUCTION-BAND; STATES; GROWTH; GAN; ANISOTROPY;

D O I：

10.1103/PhysRevB.83.165122

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Although the analysis of electron energy loss near-edge structure provides a tool for experimentally probing the density of unoccupied states, a detailed comparison with simulations is necessary in order to understand the origin of individual peaks. This paper presents a density functional theory based technique for predicting the N K edge for ternary (quasibinary) nitrogen alloys by adopting a core hole approach, a methodology that has been successful for binary nitride compounds. It is demonstrated that by using the spectra of binary compounds for optimizing the core hole charge (0.35 e for cubic Ti1-xAlxN and 0.45 e for wurtzite AlxGa1-xN), the predicted spectra evolutions of the ternary alloys agree well with the experiments. The spectral features are subsequently discussed in terms of the electronic structure and bonding of the alloys.

引用

页数：10

共 56 条

[51] Contribution of advanced microscopy techniques to nanoprecipitates characterization: case of AIN precipitation in low-carbon steel [J].