Elastic and electronic properties of MnTi2O4 under pressure: A first-principle study

Abstract The structural, magnetic, elastic and electronic properties of MnTi 2 O 4 are investigated by using plain-wave pseudopotential density functional theory within LDA+ U framework. Our results show that MnTi 2 O 4 is indeed a face-centered cubic crystal with ferrimagnetism (FCC-MAG), and maybe have semiconductor property at 0 GPa and 0 K. The results consist well with the experimental results by Huang et al. The elastic constants, bulk modulus ( B ), shear modulus ( G ), and Poisson ratios ( σ ) of the FCC-MAG MnTi 2 O 4 are also obtained for the first time. By analyzing its elastic constants, we find that the FCC-MAG MnTi 2 O 4 is mechanical stable up to 25 GPa. The obtained values of B/G indicate the ductility of the FCC-MAG MnTi 2 O 4 , and the calculated values of Poisson ration σ show that the inter-atomic forces in FCC-MAG MnTi 2 O 4 is central force in the range of applied pressure. Moreover, its hardness is predicated, the pressure dependences of the electronic structures are also investigated. It is expected that our work can provide useful information to further investigate MnTi 2 O 4 from both the experimental and theoretical sides.