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First-principles investigation of boron defects in nickel ferrite spinel

Autor: Rak, Zs., OBrien, C. J., Brenner, D. W.

Publikováno v: Journal of Nuclear Materials, 452 (1), 446-452 (2014)

The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposited on fuel rods is a major technological problem with important safety and economical implications. In this work the electronic structure of nickel ferrite is investigat

Externí odkaz: http://arxiv.org/abs/1510.05888

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Interplay of electronic structure and unusual development in crystal structure of YbAuIn and Yb$_{3}$AuGe$_{2}$In$_{3}$

Autor: Rak, Zs.

First-principles calculations within the DFT are employed to investigate the relationship between the electronic structure and the unexpected features of the hexagonal cell parameters of YbAuIn and Yb$_{3}$AuGe$_{2}$In$_{3}$. Calculations indicate th

Externí odkaz: http://arxiv.org/abs/1502.02000

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Theoretical assessment of boron incorporation in nickel ferrite under conditions of operating nuclear pressurized water reactors (PWRs)

Autor: Rak, Zs., Bucholz, E. W., Brenner, D. W.

A serious concern in the safety and economy of a pressurized water nuclear reactor is related to the accumulation of boron inside the metal oxide (mostly NiFe${}_{2}$O${}_{4}$ spinel) deposits on the upper regions of the fuel rods. Boron, being a pot

Externí odkaz: http://arxiv.org/abs/1409.1811

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Defect induced rigidity enhancement in layered semiconductors

Autor: Rak, Zs., Mahanti, S. D., Mandal, K. C., Fernelius, N. C.

Publikováno v: Solid State Communications, 150, 1200-1203 (2010)

We discuss the mechanism responsible for the observed improvement in the structural properties of In doped GaSe, a layered material of great current interest. Formation energy calculations show that by tuning the Fermi energy, In can substitute for G

Externí odkaz: http://arxiv.org/abs/0906.4495

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Scanning tunneling microscopy study of the CeTe3 charge density wave

Autor: Tomic, A., Rak, Zs., Veazey, J. P., Mahanti, S. D., Tessmer, S. H., Malliakas, C. D., Kanatzidis, M. G.

Publikováno v: Phys. Rev. B 79, 085422 (2009).

We have studied the nature of the surface charge distribution in CeTe3. This is a simple, cleavable, layered material with a robust one-dimensional incommensurate charge density wave (CDW). Scanning tunneling microscopy (STM) has been applied on the

Externí odkaz: http://arxiv.org/abs/0808.2638

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