Ab-initio electronic structure calculations and properties of [SixSn1 − x]3N4 ternary nitrides
SourceThin Solid Films
Google Scholar check
MetadataShow full item record
We carry out ab initio electronic structure calculations of (SixSn1 − x)3N4 using density functional theory with projector augmented-wave potentials under the generalized gradient approximation. We find that the energetically favorable structure of Sn3N4 is the face-centered cubic spinel structure, followed by the hexagonal structure which has energy band gaps of 1.85 eV and 1.44 eV respectively. The (SixSn1 − x)3N4 ternary compound can exhibit both cubic and hexagonal crystal structures over the full range of x. However, the cubic structure is found to be energetically favorable for x < 0.3 above which the hexagonal structure of (SixSn1 − x)3N4 dominates. The energy band gap can be tuned continuously from 1.44 eV up to 5.8 eV in the case of the hexagonal crystal structure of (SixSn1 − x)3N4 and from 1.85 eV to 4.82 eV in the case of cubic (SixSn1 − x)3N4. Nevertheless the energy gap of (SixSn1 − x)3N4 is direct only for x < 0.3 when it is cubic and for x < 0.5 when hexagonal. © 2015 Elsevier B.V.
Showing items related by title, author, creator and subject.
When structure makes a difference: Computation of rotating wall-bounded flows with an algebraic structure-based model Kassinos, Stavros C.; Langer, C. A.; Kalitzin, G.; Iaccarino, G. (Affiliation: Department of Mechanical and Manufacturing Engineering, University of Cyprus, Nicosia 1678, CyprusAffiliation: Center for Turbulence Research, Stanford University, Stanford, CA 94305, United StatesCorrespondence Address: Kassinos, S.C.Department of Mechanical and Manufacturing Engineering, University of Cyprus, Nicosia 1678, Cyprusemail: firstname.lastname@example.org, 2005)Two linear eddy-viscosity models, the ν 2-f and κ-ω models, have been combined with an algebraic structure-based algorithm for the evaluation of the Reynolds stresses. This closure was originally designed as an integral ...
Syntheses, crystal Structures and electronic Structures of new metal chalcoiodides Bi2CuSe3I and Bi6Cu3S10I Liang, I.-C.; Bilc, D. I.; Manoli, M.; Chang, W.-Y.; Lin, W.-F.; Kyratsi, Theodora; Hsu, K. F. (2016)Two new metal chalcoiodides were synthesized by solid-state reactions at 400 °C. Crystal Data: Bi2CuSe3I, 1, monoclinic, C2/m, a=14.243(2) Å, b=4.1937(7) Å, c=14.647(2) Å, β=116.095(2)°, V=785.7(2) Å3, and Z=4
Time-frequency analysis of sensor data for detection of structural damage in instrumented structures Karasaridis, A.; Maalej, M.; Pantazopoulou, Stavroula J.; Hatzinakos, D. (1997)