First-Principles Study of Structural and Electronic Property of Pyrochlore Dy2Sn2O7
Density Functional Theory method within Generalized Gradient Approximation has been performed to obtain the static lattice parameters, oxygen positional parameter, bond length and bond angle and electronic properties of ideal Dy2Sn2O7 pyrochlore. The results are in excellent agreement with available experimental measurements. DOS of this compound was presented and analyzed. We also notice the presence of the hybridization between oxygen and both Sn and Dy metal.
Young Won Chang, Nack J. Kim and Chong Soo Lee
Z. J. Chen et al., "First-Principles Study of Structural and Electronic Property of Pyrochlore Dy2Sn2O7", Advanced Materials Research, Vols. 26-28, pp. 933-936, 2007