掺杂体系TmAG∶Fe~(3+)和TmGG∶Fe~(3+)中络合物(FeO_6)~(9-)的理论研究
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摘要
采用基于量子力学完全能量矩阵的方法,考虑了由全部自旋态构成的3d~5组态电子的C_10~5维空间,在低对称下,构造3d~5组态离子完全能量矩阵,研究了掺杂体系TmAl_5O_(12):Fe~(3+)和Tm Ga_5O_(12):Fe~(3+)的络合物(Fe O_6)~(9-)局域微观结构。计算结果表明掺杂体系Tm Ga_5O_(12):Fe~(3+)局部结构参数R=2.016 5?和R=2.047 3?与相应的实验数据吻合,这也进一步证明了我们理论计算的可靠性。
Using the method of complete energy matrix theory based on quantum mechanics,and considering the electron configuration space C_(10)~5 containing all spin states,we construct the complete energy matrix configuration ion in low symmetry,and study the local microstructure of complex( FeO_6)~(9-) in the dopted system Al_5O_(12)∶ Fe~(3+) and Tm Ga_5O_(12)∶ Fe~(3+). The calculation results show that the local structure parameters of Tm Ga_5O_(12): Fe~(3+) are R =2.016 5 A and R = 2.047 3 agreeing with the corresponding experimental data,which further proves the reliability of our theoretical calculation.
Using the method of complete energy matrix theory based on quantum mechanics,and considering the electron configuration space C_(10)~5 containing all spin states,we construct the complete energy matrix configuration ion in low symmetry,and study the local microstructure of complex( FeO_6)~(9-) in the dopted system Al_5O_(12)∶ Fe~(3+) and Tm Ga_5O_(12)∶ Fe~(3+). The calculation results show that the local structure parameters of Tm Ga_5O_(12): Fe~(3+) are R =2.016 5 A and R = 2.047 3 agreeing with the corresponding experimental data,which further proves the reliability of our theoretical calculation.
引文
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[2]ZHOU K W,XIE J K,NING Y M.Crystal-field theory and the S-state splitting of Fe3+in yttrium gallium garnet[J].Phys Rev B,1991,44(4):7499-7503.
[3]EHRENTRAUT D.Growth of lattice-matched yttrium-substituted aluminum garnets for zone-doped crystals[J].J Cryst Growth,2002,242(3):375-382.
[4]DIE D,KUANG X Y,GUO J J,et al.Optical absorption and EPR study of the octahedral Fe3+center in yttrium aluminum garnet[J].Phys Rev B,2005,72(6):073101-073104.
[5]EULER F,BRUCE J A.Oxygen coordination of compounds garnets structure[J].Acta Cryst,1965,19(6):971-978.
[6]KUANG X Y.Analysis of the electron paramagnetic resonance zero-field splitting for Fe3+in sapphire[J].Phys Rev B,1987,36(1):712-714.
[7]NISTOR S V,GOOVAERTS E,SCHOEMAKER D.Trapped hole Fe3+centres in layered Cd Cl2:Fe crystals[J].J Phys Condens Matter,1994,13(6):2619-2630.
[8]NEWMAN D J,PRYCE D C,RUNCIMAN W A.Superposition model analysis of the near infrared spectrum of Fe2+in pyropealmandine garnets[J].Am Mineral,1978,63(5):1278-1281.
[9]ZHENG W C,WU S Y.Local tilting anglest for Fe+in Cd2+site and Fe3+in Si4+site of Cd Si P2simiconductor spectrochim[J].Acta Part A,2002,58(8):1779-1783.
[10]KUANG X Y,GOU Q Q,ZHOU K W.Theory of covalent magnetic exchange interaction for diiron(III)core in the active site of ribonucleotide reductase[J].Phys Lett A,2002,293(5):293-298.
[11]CURIE D,BARTHON C,CANNY B.Covalent bonding of Mn2+ions in octahedral and tetrahedral coordination[J].J Chem Phys,1971,61(8):3048-3062.
[12]KUANG X Y,Lu C.Characterization of electron transition energies and trigonal distortion of the(Fe O6)9-coordination complex in the Al2O3system:A simple method for transition-metal ions in a trigonal field[J].J Phys Chem A,2006,110(39):11353-11358.
[13]KUANG X Y,Zh ANG W.Analysis of temperature-dependent electron paramagnetic resonance spectra for S-state ions in MgO[J].Phys Rev B,1992,45(14):8104-8109.
[14]RINAIL,BIERIG R W.Effect of the Fe~(3+)-Tm~(3+) exchange interactions on the paramagnetic resonance and relaxation of iron impurities in the thulium Garnets[J].Phys Rev Lett,1964,12(11):284-287.
[15]TCHEOU F,FUESS H,BERTAUT E F.I-Parameter refinement at 400 K and magnetic moments at room temperature of some rare earth iron garnets RIG(R=Dy,Er,Yb,Tm)by neutron diffraction[J].Solide State Commun,1970,8(21):1745-1749.
[16]GAUDRY E,KIRATISIN A,SAINCTAVIT P,et al.Structural and electronic relaxations around substitutional Cr~(3+) and Fe~(3+) ions in corundum[J].Phys Rev B,2003,67(9):094108-094113.