First-principles study of elastic and thermal properties of scheelite-type molybdates and tungstates

Abstract First-principles calculations are carried out to study the physical properties of scheelite-type AMoO4 molybdates and AWO4 tungstates (A = Ca, Sr, Ba, and Pb). We consider two flavors for the exchange-correlation functional, the local-density approximation (LDA) and the generalized gradient approximation (GGA). The second-order elastic constants were determined, and we found that c11 is larger than c33 for the eight investigated compounds. This fact is consistent with the well-known anisotropic compressibility of scheelite-type molybdates and tungstates. The calculated elastic constants are used to determine macroscopic properties which are relevant for applications, such as the bu…