Site localization of Cd impurities in sapphire

被引:30
作者
Darriba, G. N. [1 ,2 ]
Renteria, M. [1 ,2 ]
Petrilli, H. M. [3 ]
Assali, L. V. C. [3 ]
机构
[1] Univ Nacl La Plata, Fac Ciencias Exactas, Dept Fis, RA-1900 La Plata, Buenos Aires, Argentina
[2] Univ Nacl La Plata, Fac Ciencias Exactas, Inst Fis Plata IFLP CONICET La Plata, RA-1900 La Plata, Buenos Aires, Argentina
[3] Univ Sao Paulo, Inst Fis, DFMT, BR-05315970 Sao Paulo, SP, Brazil
基金
巴西圣保罗研究基金会;
关键词
ELECTRIC-FIELD-GRADIENT; QUADRUPOLE ANTISHIELDING FACTORS; ANGULAR-CORRELATION SPECTROSCOPY; AB-INITIO CALCULATIONS; ION-IMPLANTATION; 1ST-PRINCIPLES CALCULATION; MOLECULAR-DYNAMICS; AL2O3; EFG; ALPHA-AL2O3;
D O I
10.1103/PhysRevB.86.075203
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
By combining first-principles electronic structure calculations and existing time-differential gamma-gamma perturbed-angular-correlation experiments we studied the site localization, the local environment, and the electronic structure of Cd impurities in sapphire (alpha-Al2O3) single crystals in different charged states. The ab initio calculations were performed with the full-potential augmented plane wave plus local orbitals method and the projector augmented wave method. Comparing the calculated electric-field-gradient tensor at the Cd nuclei in the alpha-Al2O3 host lattice and the corresponding available experimental values, we have seen that it is equally possible for Cd to replace an Al atom (in a negative charge state) or to be placed in an interstitial site (in a neutral charge state). To finally address the issue of the Cd impurity localization, we performed formation energy calculations. These results have shown that Cd placed in the substitutional Al site, in the negatively charged state, is the most probable configuration.
引用
收藏
页数:12
相关论文
共 81 条
[1]   PERTURBED-ANGULAR-CORRELATION SPECTROSCOPY OF THE FLUCTUATING HYPERFINE INTERACTION AT CD-DONOR PAIRS IN SILICON - AN APPROACH TO ELECTRONIC-TRANSITIONS AT IMPURITIES IN SEMICONDUCTORS [J].
ACHTZIGER, N ;
WITTHUHN, W .
PHYSICAL REVIEW B, 1993, 47 (12) :6990-7004
[2]  
AKAI H, 1990, PROG THEOR PHYS SUPP, P11, DOI 10.1143/PTPS.101.11
[3]   Structural and electronic properties of 3d transition metal impurities in silicon carbide -: art. no. 155212 [J].
Assali, LVC ;
Machado, WVM ;
Justo, JF .
PHYSICAL REVIEW B, 2004, 69 (15) :155212-1
[4]   Role of intrinsic defects in the electronic and optical properties of α-HgI2 -: art. no. 011918 [J].
Ayres, F ;
Assali, LVC ;
Machado, WVM ;
Justo, JF .
APPLIED PHYSICS LETTERS, 2006, 88 (01)
[5]   1ST-PRINCIPLES CALCULATION OF THE ELECTRIC-FIELD GRADIENT IN HCP METALS [J].
BLAHA, P ;
SCHWARZ, K ;
DEDERICHS, PH .
PHYSICAL REVIEW B, 1988, 37 (06) :2792-2796
[6]  
Blaha P., 1999, WIEN2K AUGMENTED PLA
[7]   Projector augmented wave method:: ab initio molecular dynamics with full wave functions [J].
Blöchl, PE ;
Först, CJ ;
Schimpl, J .
BULLETIN OF MATERIALS SCIENCE, 2003, 26 (01) :33-41
[8]  
BLOCHL PE, 1995, J CHEM PHYS, V103, P7422, DOI 10.1063/1.470314
[9]   Experimental study of cadmium-citrate co-adsorption onto alpha-Al2O3 [J].
Boily, JF ;
Fein, JB .
GEOCHIMICA ET COSMOCHIMICA ACTA, 1996, 60 (16) :2929-2938
[10]  
Bootkul D., 2011, P 6 ANN C THAI PHYS, P264