Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications.

Coded within Wien2K, we carry out DFT-based calculations for investigations of the structural, elastic, optoelectronic, and thermoelectric properties of BaXF (X = Co, Ir) fluoro-perovskites. The Birch-Murnaghan fit to the energy-vs-volume data and formation energy shows that these fluoro-perovskites are structurally stable. The phonon calculation confirms the thermodynamic stability, while the relation between elastic constants such as - > 0, > 0, + 2 > 0, and > 0 validates the mechanical stability of the compounds.

First-principles structural, elastic and optoelectronics study of sodium niobate and tantalate perovskites.

The intensified quest for efficient materials drives us to study the alkali (Na)-based niobate (NaNbO) and tantalate (NaTaO) perovskites while exploiting the first-principles approach based on density functional theory, coded within WIEN2K. While using the Birch Murnaghan fit, we find these materials to be stable structurally. Similarly, the ab-initio molecular dynamics simulations (AIMD) at room temperature reveals that the compounds exhibit no structural distortion and are stable at room temperature.

Visual outcome and its prognostic factors in patients presenting with ocular war injuries at an army hospital in Pakistan.

Objective: To determine the visual outcome and its prognostic factors in patients presenting with ocular war injuries.

Methods: This descriptive, observational study was conducted at the Combined Military Hospital, Peshawar, Pakistan, from June 2012 to March 2016, and comprised soldiers with ocular war injuries. Informed consent was obtained from all participants.