Abstract
A systematic study of structural, electronic, vibrational properties of new ternary dicerium selenide dinitride, Ce2SeN2 and predicted compounds—Ce2SN2 and Ce2TeN2—is performed using first-principles calculations within Perdew–Burke–Ernzerhof functional with Hubbard correction. Our calculated results for structural parameters nicely agree to the experimental measurements. We predict that all ternary dicerium chalcogenide nitrides are thermodynamically stable. The predicted elastic constants and related mechanical properties demonstrate its profound mechanical stability as well. Moreover, our results show that Ce2XN2 are insulator materials. Trends of the structural parameters, electronic structures, and phonon dispersion are discussed in terms of the characteristics of the Ce (4f) states.
Highlights
Remarkable progress has been made in the field of synthesis of novel multinary nitrides
It was suggested that this heteroanionic system possesses a structural versatility comparable to that of oxynitrides and nitride halides. This area has been extended to Li containing chalcogenide nitrides [8] to find new fast ion conductors with trivalent cations
We have extended our theoretical works on the Ce2 SN2 and Ce2 TeN2 ternary phases in order to predict their crystal parameters, electronic structures, bonding characterization, and phonon dispersion
Summary
Remarkable progress has been made in the field of synthesis of novel multinary nitrides. They are known to exhibit a wide variety of physical properties as well as magnetic, electronic, optical, and catalytic properties [1,2,3,4]. It was suggested that this heteroanionic system possesses a structural versatility comparable to that of oxynitrides and nitride halides. This area has been extended to Li containing chalcogenide nitrides [8] to find new fast ion conductors with trivalent cations. Ternary compounds based on lanthanoid chalcogenide nitrides exhibit surprising crystal structures [7], whereas the binary rocksalt-type mononitrides LnN [7] display octahedrally surrounded cations and anions
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