3 papers
cond-mat.mtrl-sci2026
Systematic comparison of approximations and functionals in first-principle calculations of aluminum-based III-V ferroelectric nitrides
Alejandro Mercado Tejerina, Peng Chen, Keisuke Yazawa +3
We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using de…
cond-mat.mtrl-sci2025
Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides
Peng Chen, Dawei Wang, Alejandro Mercado Tejerina +4
Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-…
cond-mat.mtrl-sci2025
Ferroelectricity of Wurtzite AlHfN Heterovalent Alloys
Nate S. P. Bernstein, Daniel Drury, Cheng-Wei Lee +11
Thin films of aluminum hafnium nitride (AlHfN) were synthesized via reactive magnetron sputtering for Hf contents up to = 0.13. X-ray diffraction showed a single…