DOI: 10.1039/d3cp05917k ISSN: 1463-9076
Electronic and elastic properties of metastable Zr3N4: a joint experimental and theoretical study
Yuhe Liu, Kunlun Wang, Nina Ge, Hui Sun, Bo Dai, Yong Wang- Physical and Theoretical Chemistry
- General Physics and Astronomy
The electronic structures and elastic properties of metastable Zr3N4 phases have been investigated using the first-principles calculations with the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional, in comparison with those of the stable ZrN phase.