Abstract
We carried out a complete study (magnetic, electronic, dielectric, dynamic, and elastic properties) of the nickel hydroxide [Ni(OH)2] from first-principles calculations based on density functional theory. No theoretical investigations of these physical properties have been previously reported in literature. Our work supports that Ni(OH)2 is an A-type antiferromagnetic material. In addition, it is negative uniaxial and semiconducting with a direct band gap at the Γ point around 3 eV. By contrast to its electronic dielectric tensor, its static tensor is strongly anisotropic in the plane orthogonal to its optical axis. This anisotropy is mainly governed by a highly polar phonon centered around 510 cm−1 and assigned as a rotational Eu mode. Both Raman and infrared spectra have been computed to clarify the longstanding debate on the assignment of the Ni(OH)2 phonon modes reported in literature. All these theoretical results are fruitfully compared to the experimental ones obtained on large Ni(OH)2 "pseudosingle" crystals when available.