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Stability and the Electronic Structure of XB2 (X = Pt, Ir, Pd, Rh, Os) Diborides

. Physical Review Letters, 77, 3865. 18. Monkhorst, H.J., & Pack, J.D. (1976). Special points for Brillouin-zone integrations. Phys. Rev. B, 13, 5188 – 5192. 19. Birch, F. (1947). Finite Elastic Strain of Cubic Crystal. Phys. Rev., 71, 809-824. 20. Staple, C., Mannstadt, W., Asahi, R., & Freeman, A.J. (2001). Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations. Phys. Rev. B, 63(15), 155106(1-11). 21. James, A.M. & Lord, M.P. (1992

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First-Principles Calculations of Oxygen Diffusion in Ti-Al Alloys


The projector augmented-wave method within the density functional theory is applied to investigate the oxygen diffusion in the intermetallic Ti-Al alloys. It is shown that the highest oxygen absorption energies in Ti-Al alloys correspond to the octahedral Ti-rich sites but the presence of aluminium in the nearest neighbours leads to a substantial decrease in the oxygen absorption energy in the alloys. The migration barriers for the oxygen diffusion between various interstices in the crystal lattice of the Ti-Al alloys are estimated. The preferred migration paths along a and c axes and limiting barriers of the oxygen diffusion in the alloys are determined. The dependence of the oxygen diffusion coefficient on Ti-Al alloy composition is discussed.

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Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions

.A., Becke, D., & Parr, R.G. (1996). Density functional theory of electronic structure. J. Phys. Chem. , 100, 12974–12980. 39. Roessler, D. M., & Walker, W. C. (1968). Electronic spectra of crystalline NaCl and KCl. Physical Review , 166 (3), 599.

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Epr Spectrum Angular Dependences In Liyf4 Crystal / Epr Spektru Leņķiskās Atkarības Liyf4 Kristālā

References 1. Guedes, K.J., Krambrock, K., & Gesland, J.Y. (2002). Identification of trivalent rare earth impurities in YF 3 , LuF 3 and LiYF 4 by electron paramagnetic resonance. Journal of Alloys and Compounds, 344 , 251-254. 2. Yin, J., Zhang, Q., Liu, T., Guo, X., Song, M., Wang, X., & Zhang, H. (2009). Ab initio study of electronic structures of LiYF 4 crystal containing interstitial oxygen atoms. Nuclear Instruments and Methods in Physics Research, B., 267, 74-78. 3. Light, Q.F., & Chen, L

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Study of Copper Nitride Thin Film Structure

prepared by radio-frequency reactive sputtering. J. Appl. Phys. 78 , 4104–4107. DOI: 10.1063/1.359868. 13. Hahn, U., and Weber, W. (1996). Electronic structure and chemical-bonding mechanism of Cu 3 N, Cu 3 NPd, and related Cu(I) compounds. Phys. Rev. B 53 , 12684. DOI: 10.1103/PhysRevB.53.12684. 14. Moreno-Armenta, M.G., Martínez-Ruiz, A., and Takeuchi, N. (2004). Ab initio total energy calculations of copper nitride: The effect of lattice parameters and Cu content in the electronic properties. Solid State Sci. 6, 9–14. DOI: 10.1016/j

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). Transition temperature of strong-coupled superconductors. Phys. Rev., 167 (2), 331-344. DOI: 10.1103/PhysRev.167.331. Ashcroft, N. W. (1968). Electron-ion pseudopotentials in the alkali metals. J. Phys., C1 (1), 232-243. DOI: 10.1088/0022-3719/1/1/3260. Harrison, W. A. (1999). Elementary Electronic Structure. Singapore: World Scientific. Taylor R. (1978). A simple, useful analytical form of the static electron gas dielectric function, J. Phys. F: Met. Phys. 8 (8), 1699-1702. DOI: 10

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Luminescence Properties and Decay Kinetics of Mn2+ and Eu3+ Co-Dopant Ions In MgGa2O4 Ceramics

–1256. 6. Porotnikova, N. M., Eremin, V. A., Farlenkov, A. S., Kurumchin, E. K., Sherstobitova, E. A., Kochubey, D. I., & Ananyev, M. V. (2018). Effect of AO segregation on catalytical activity of La 0.7 A 0.3 MnO 3±δ (A= Ca, Sr, Ba) regarding oxygen reduction reaction. Catalysis Letters , 148 (9), 2839–2847. 7. Piskunov, S., Isakoviča, I., & Popov, A. I. (2018). Electronic structure of Mn 3+ Al and Mn 2+ Al- doped YAlO 3 : Prediction from the first principles. Optical Materials , 85 , 162–166. 8. Klym, H., Ingram, A., Shpotyuk, O., Hadzaman, I

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