First-principles calculations of structural, electronic, and elastic properties of MgZrSi2O7

For the first time, the recently synthesized pyrochlore MgZrSi2O7 [J. Xu et al., Mater. Chem. Phys. 128 (2011) 410] has been analyzed using the first principles calculations. The electronic and elastic properties were predicted; in particular, the band gap is indirect and has the value of 6.75 eV. The bulk modulus equals to 186.51 ± 1.95 GPa. Anisotropy of elastic properties was analyzed by comparing the upper and lower estimates of the shear moduli. In addition, directional dependence of the Youngʹs modulus was calculated and visualized; its value varies in the range from 249.7 GPa (along the a, b, c crystallographic axes) to 136.84 GPa (along the bisector direction in any of the ab, bc, ac planes).