Giant Magnetoelectric Coupling in Multiferroic PbTi V O from Density Functional Calculations.

Giant magnetoelectric coupling is a very rare phenomenon that has gained much attention in the past few decades due to fundamental interest as well as practical applications. Here, we have successfully achieved giant magnetoelectric coupling in PbTi V O ( = 0-1) using a series of generalized gradient-corrected GGA (generalized gradient approximation), including on-site Coulomb repulsion ()-corrected spin-polarized calculations based on accurate density functional theory. Our total energy calculations show that PbTi V O stabilizes in C-type antiferromagnetic ground state for > 0.

Mechanical Properties of Multifunctional TiF from First-Principles Calculations.

Titanium tetrafluoride (TiF) plays a crucial role in prerestorative dentistry, the synthesis of metal fluorides and titanium silicate thin films, enhancing the photocatalytic activity of TiO, and hydrogen storage applications. Though TiF is touted for superior catalytic activity in deflating the decomposition temperature of metal hydrides, its fundamental properties have not been studied yet. Compressibility is a vital parameter during mechanical milling and hydrogen cycling processes from solid metal hydrides to sustain its stability.

Electronic and Magnetic Structures of Hole Doped Trilayer LaSrNiO from First-Principles Calculations.

The magnetic and electronic properties of trilayer LaNiO, similar to hole-doped cuprates, are investigated by performing full-potential linearized augmented plane wave method-based spin-polarized calculations with LDA and GGA functionals including Hubbard U parameters to account for strong correlation effects. On the basis of these calculations, we found that LaNiO is a C-type anti-ferromagnetic (C-AFM) Mott insulator in agreement with previous experimental and theoretical observations. Our calculations suggest that the two crystallographically nonequivalent nickel atoms Ni1 and Ni2 are found to be in high-spin state with an average valency of +1.