|
Crystal Research and Technology |
Cryst. Res. Technol. 41, 259 (2006) - Abstract -
Probabilistic electron density distribution in CdTe at RT and 200K
R. Saravanan, S. Israel*, Y. Ono**, K. Ohno***, M. Isshiki****, T. Kajitani**, and R. K. Rajaram*****
Department of Physics, The Madura College, Madurai – 625 011, Tamil Nadu, India
*Department of Physics, American College, Madurai – 625 002, Tamil Nadu, India
**Department of Applied Physics, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan
***Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan
****Institute for Advanced Materials Processing, Tohoku University, Sendai, 980-8577, Japan
*****School of Physics, Madurai Kamaraj University, Madurai – 625 021, Tamil Nadu, India
| Keywords | CdTe, MEM, electron density, X-ray diffraction |
| PACS | 61.10.-i, 61.10.Nz, 61.66.Fn |
| DOI | 10.1002/crat.200510571 |
The bonding between the atoms in the II-VI compound semiconductors has always been a subject of rigorous research because of their tremendous applications in a variety of fields. The bonding and ionic character in CdTe at 300 and 200 K have been determined quantitatively as well as qualitatively using single crystal X-ray data sets and MEM (Maximum Entropy Method) as the tool for the reconstruction of the electron densities distributed within the unit cell. The ab-initio band calculation of the total and valence charge densities have been carried out theoretically by means of the local density approximation (LDA) method in support of the experimentally derived MEM maps. The difference density maps show fewer errors between the theoretical and experimental charge density and thus gives credence to the results accordingly. Along the bonding direction [111], the mid-bond electron densities are found to be 0.233 e/Å3 and 0.284 e/Å3 at 300 K and 200 K at distances 1.4026 Å and 1.4036 Å respectively. The densities along [100] and [110] show an increase in the charge concentration at the bond at lower temperatures.
The full text of this paper in pdf-Format: 
If you have come directly to this page, click this symbol 
to go to the CRT homepage.