Ab initio study of antiferroelectric PbZrO3 (001) surfaces

First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces.

We present the results of calculations of surface relaxations, rumplings, energetics, optical band gaps, and charge distribution for the SrZrO(3) and PbZrO(3) (001) and (011) surfaces using the ab initio code CRYSTAL and a hybrid description of exchange and correlation. We consider both SrO(PbO) and ZrO(2) terminations of the (001) surface and Sr(Pb), ZrO, and O terminations of the polar SrZrO(...

Ab initio study of silver niobate

Using DFT calculations, we investigate the local structure and the distortion patterns of the perovskite AgNbO3 to examine the feasibility of using silver on the perovskite A-site in lead-free piezoelectrics. Our calculations show that in a 5-atom AgNbO 3 unit cell, silver atoms can off-center by about 0.5 A, forming short covalent bonds similar to the short Pb-O bonds in Pb-based ferrroelectri...

Ab initio study of the Surface Passivation influence on electronic and optical Properties of (001) SbNSr3 anti-perovskite Surface

In this research, the electronic and optical properties of the (001) surface of SbNSr3 with SbSr and NSr2 terminations and surface passivation impact on electronic properties were investigated. The calculations were done within density functional theory and using pseudo-potential method. HSE hybrid functional was used for exchange correlation potential. The surface calculations were performed t...

Ferroelectric/Antiferroelectric Pb(Zr0.8Ti0.2)O3/PbZrO3 Epitaxial Multilayers: Growth and Thickness-Dependent Properties

Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111)

The atomic and electronic structure of h-BN deposited on Ru 001 , Rh 111 , and Pt 111 is discussed in terms of ab initio density functional theory. Our calculations indicate that the interaction between h-BN and the metal substrate is relatively weak for the h-BN/Pt 111 interface but rather strong for the Ru 001 and Rh 111 surfaces. The corrugations of the h-BN layer calculated for h-BN/Rh 111 ...