Papers by Keyword: Crystal Field Splitting

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Authors: S.G. Sridhara, Song Bai, O. Shigiltchoff, Robert P. Devaty, Wolfgang J. Choyke
Authors: Yi Jie Gu, Yun Bo Chen, Hong Quan Liu, Hui Kang Wu, Xiao Wen Huang, Hong Liu, Yong Hu, Zhen Guo
Abstract: Computational studies have been carried out on the LiNi1-xCoxO2 compounds based on density-functional theory. Quantum-mechanical calculations are performed using a total-energy pseudopotential code. Density of states and partial density of states are calculated with the considering the spin state of Ni and Co. Electronic structure calculations suggest that the exchange splitting is controlled by Co content. As the Co content increased, the exchange splitting decreased. Electronic structure calculations show that the crystal field splitting is controlled by the second content. With Co contents increasing, the crystal field splitting decreased for LiNi1-xCoxO2 with x=0, 1/3 and 2/3. The study also shows that the interaction of Ni ion with surrounding O ions and Li ions will be changed and prevents Li ions from leaving LiNiO2 with the increasing substitution Co for Ni in LiNiO2.
Authors: Rita John
Abstract: The band gap anomaly exhibited by ABC2 : A = Cd; B = Si,Ge,Sn; C = P,As pnictides with respect to their binary analogs GaP, Ga0.5In0.5P, InP, GaAs, Ga0.5In0.5As, InAs is studied using Tight Binding Linear Muffin Tin Orbital (TBLMTO) method as an investigating theoretical tool. The influence of the structural parameters, η and u are analyzed to enable one to tune energy gap to make tailor made compounds.
Authors: Walter Klahold, Charles Tabachnick, Gabriel Freedman, Robert P. Devaty, Wolfgang J. Choyke
Abstract: Differential absorption measurements were taken on ultra-pure boule pieces and epitaxial films of 4H SiC. The energy range of particular interest is from 3.40 eV to 3.52 eV. The free exciton energy gap associated with the second lowest conduction band at the M point in the Brillouin zone was determined to be EGX-2 = 3.4107 eV. This value is obtained from phonon assisted free exciton transitions involving the second conduction band measured in transmission with polarization E⊥c. The energy separation of the two lowest conduction bands is determined to be 144 ± 2 meV. Some replica peaks attributable to the spin orbit splitting in the valence band are also seen.
Authors: Robert P. Devaty, Song Bai, Wolfgang J. Choyke, H. McD. Hobgood, David J. Larkin
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