Concepedia

Control of B-cation and X-anion atoms in inorganic Pb-free novel Mg<sub>3</sub>BX<sub>3</sub> (B = P, N; X = Br, I) perovskites: a first-principles framework

Md. Rabbi Talukder, Jehan Y. Al‐Humaidi, A.M. Quraishi, Parvez Ali, Md. Rasidul Islam, Md Masud Rana

New Journal of Chemistry · 2025 · 23 citations · 72 references

DOI

Concepts

Abstract

The three-dimensional (3D) structures of the Mg 3 BX 3 (B = P, N; X = Br, I) compound and its absorption coefficient.

References

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Self-Consistent Equations Including Exchange and Correlation Effects

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<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma, Fujio Izumi · Journal of Applied Crystallography · 2011 · 25.2K citations

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

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