Ab initio prediction of half-metallicity, stability and reconstruction in Cu3TaTe4 (1 0 0) surface

Lalroliana, Bernard; Lalmuanchhana,; Lalhumhima,; Lalrinkima,; Gurung, Shivraj; Rangeela Devi, Y.; Surajkumar Singh, Ningthoujam; Zodinmawia,; Prakash Rai, Dibya; Lalhriatzuala,

doi:10.1016/j.commatsci.2023.112476

Cited by 1 publication

(1 citation statement)

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“…One of the most crucial factors to consider when studying atomic-level interactions in any material is its electrical properties [44][45][46]. Here, the electronic properties were calculated first at the GGA level, and it is possible to notify that the E g calculated using PBE-GGA have an error percentage within the range of 50%-65% for all the considered materials, due to their intrinsic defects of delocalization and derivative discontinuity which gives high error percentage.…”

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

Celestine,

Zosiamliana,

Kima

et al. 2024

J. Phys.: Condens. Matter

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Recent studies have reported that lead-halide perovskites are the most efficient energy-harvesting materials. Regardless of their high-output energy and structural stability, lead-based products have risk factors due to their toxicity. Therefore, lead-free perovskites that offer green energy are the expected alternatives. We have taken CsGeX3 (X= Cl, Br, and I) as lead-free halide perovskitesdespite knowing the low power conversion rate. Herein, we have tried to study the mechanisms of enhancement of energy-harvesting capabilities involving an interplay between structure and electronic properties. A density functional theory (DFT) simulation of these materials shows a decrease in the band gaps, lattice parameters, and volumes with increasing applied pressure. We report thehigh piezoelectric responses and high electro-mechanical conversion rates, which are intriguing for generating electricity through mechanical stress.

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Section: Structural and Electronic Propertiesmentioning

confidence: 99%