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- W2039593280 abstract "Titanium nitrides are important materials with many industrial applications. However, the structure and properties of nitrogen-rich compounds are not well established. Based on ab initio calculations, stochiometric titanium nitride compounds, $censuremath{-}{mathrm{Ti}}_{3}{mathrm{N}}_{4}$ and $censuremath{-}{mathrm{SiTi}}_{2}{mathrm{N}}_{4},$ with a spinel structure were predicted. This result is different from the accepted model that ${mathrm{TiN}}_{x}$ with $x>1$ has a rocksalt structure with Ti vacancies. Electronic structure calculations show that these are highly covalent superhard materials. $censuremath{-}{mathrm{Ti}}_{3}{mathrm{N}}_{4}$ is a narrow gap semiconductor and $censuremath{-}{mathrm{SiTi}}_{2}{mathrm{N}}_{4}$ is a metal. By doping Ti at the octahedral site of the spinel $censuremath{-}{mathrm{Si}}_{3}{mathrm{N}}_{4},$ the direct band gap can be adjusted. An insulator-to-metal transition in $censuremath{-}{mathrm{Si}[mathrm{Si}}_{1ensuremath{-}x}{mathrm{Ti}}_{x}{]}_{2}{mathrm{N}}_{4}$ is predicted to occur at $x=0.44.$ A process of preparing these compounds is suggested, and several promising applications contemplated." @default.
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- W2039593280 title "Prediction of the new spinel phase of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Ti</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>N</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:…" @default.
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- W2039593280 doi "https://doi.org/10.1103/physrevb.61.10609" @default.
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