From wide band gap semiconductor to visible light responsive material: The role of Li in K2PdO2

M Jawad, AU Rahman, SH Mirza, S Azam, ME Khalifa… - Chemical Physics, 2024 - Elsevier
Abstract The study used Density Functional Theory (DFT) first-principles calculations to
analyze the impact of lithium insertion on K 2 PdO 2, a wide band gap semiconductor with …

Comprehensive analysis of the effect of Na doping concentration on the essential physical properties of K2PdO2: A First principle study

M Jawad, AU Rahman, SH Mirza, S Azam… - Physica B: Condensed …, 2025 - Elsevier
This study investigates the effects of sodium (Na) doping on K 2 PdO 2, a semiconductor
with a wide band gap and low absorption of visible electromagnetic radiation, using Wien2k …

Enhancing energy storage performance in barium titanate ceramics through mg-doping via creation of defect dipoles engineering

MS Alkathy, Y Rajesh, HA Kassim… - Journal of the Australian …, 2024 - Springer
Enhancing the efficacy of energy storage materials is crucial for advancing contemporary
electronic devices and energy storage technologies. This research focuses on boosting the …

Lithium doping's effects on the microstructural, dielectric, energy storage, optical and electrical properties of BaTi0. 89Sn0. 11O3 ceramics

S Ayadh, S Touili, Y Hadouch, S Elmouloua… - Physica B: Condensed …, 2024 - Elsevier
The present study discusses the synthesis of lithium-doped barium stannate titanate BaTi
0.89 Sn 0.11 O 3 (BTS 11) using sol–gel synthesis route and explores the influence of the …

Enhancing energy storage performance in BaTiO3 ceramics via Mg and La co-doping strategy

MS Alkathy, MK Gatasheh, FL Zabotto… - Journal of Materials …, 2024 - Springer
This work employs the conventional solid-state reaction method to synthesize Ba 0.92 La
0.08 Ti 0.95 Mg 0.05 O 3 (BLMT5) ceramics. The goal is to investigate how defect dipoles …

First-Principles Study on Evolution of Magnetic Domain in Two-Dimensional BaTiO3 Ultrathin Film Doped with Co under Electric Field

H Gao, Y Tang, Q Liao, X Zhao, B Wang - Nanomaterials, 2024 - mdpi.com
The magnetization mechanism of Co-doped BaTiO3 ultrathin films is a subject of debate,
which results in difficulties with the design of new multiferroics based on BaTiO3 matrixes …

Distinct Effects of Selective Sn Doping at A or B Sites in BaTiO3

XH Zhu, SN Li, YM Li - physica status solidi (a) - Wiley Online Library
The effects of selectively doping Sn into the A‐site or B‐site of BaTiO3 on its crystal structure
and electronic and optical properties are systematically evaluated using first‐principles …