Concepedia

DFT study on the structural, mechanical, electronic, optical and thermodynamic properties of recently synthesized MAX Phase compounds A3InC2 (A= Zr, Hf) under ambient and elevated pressure

Rukaia Khatun, Md. Atikur Rahman, Dayal Chandra Roy, Anjuman Ara Khatun, Mukter Hossain, Upasana Rani, Peeyush Kumar Kamlesh, Ahmad Irfan, Sarah Chaba Mouna

Materials Today Communications · 2024 · 29 citations · 82 references

DOI

Concepts

References

82

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

, , +19

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations

, , +19

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.6K citations · Full text

, , +22

The Elastic Behaviour of a Crystalline Aggregate

R. Hill · Proceedings of the Physical Society Section A · 1952 · 10.8K citations

, , +16

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.5K citations

, , +17