Threshold displacement energy of lattice atoms in yttrium ion garnet, an ab initio molecular dynamics study

Abstract

First principles molecular dynamics simulations were used to calculate the threshold displacement energies (TDE) of lattice atoms in Y3Fe5O12 (YIG). The TDE and defect structure related to the low-energy recoil vary considerably with crystallographic direction and sub-lattice. The calculated weighted averaged TDEs are 33.36, 32.23, 39.62, and 21.85 eV for FeTetra, FeOct, O, and Y atoms, respectively. The minimum TDEs are 25, 24, 27 and 12 eV for FeTetra along [111], Feoct along [011], Y along [110], and O along 01¯1¯ directions, respectively. Various common defects including vacancy, interstitials, antisite, and exchange defects are generated for low-energy recoil events.