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Atomic mixing and interface reactions in Ta/Si bilayers during noble-gas ion irradiation
(Physical Review B: Condensed Matter and Materials Physics, 2002)
This article focuses on the influence of chemical driving forces on the mixing and phase formation taking place at the interface of highly reactive metal/semiconductor systems under ion-beam irradiation. Ta/Si bilayers ...
Dimensional mismatch of the electron-phonon system and large polaron stability
(Physical Review B: Condensed Matter and Materials Physics, 2005)
We consider the scaling arguments in the adiabatic limit for materials in which one-dimensional (1D) electronic behavior is influenced by a higher-dimensional vibrational system. The system under consideration consists of ...
Electronic structure and anisotropic Rashba spin-orbit coupling in monolayer black phosphorus
(Physical Review B: Condensed Matter and Materials Physics, 2015)
We investigate the electronic structure of the monolayer black phosphorus (BP) using density-functional methods both with and without an applied electric field. We find that a simple one-band tight-binding Hamiltonian based ...
Lattice relaxation effects on the interface electron states in the perovskite oxide heterostructures: LaTiO3 monolayer embedded in SrTiO3
(Physical Review B: Condensed Matter and Materials Physics, 2008)
We have studied the effect of the lattice relaxation on the interface electronic structure of LaTiO3/SrTiO3, focusing in particular on the wedge-shaped potential, the interface sub-bands, and the orbital ordering, from ...
Electronic structure of the substitutional versus interstitial manganese in GaN
(Physical Review B: Condensed Matter and Materials Physics, 2004)
Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site (Mn-Ga) versus the interstitial site (Mn-I). ...
Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds
(Physical Review B: Condensed Matter and Materials Physics, 2009)
Using ab initio density-functional theory approach the electric field gradients (EFGs) and hyperfine magnetic fields (HMFs) for the isostructural C14 Laves-phase compounds HfCr(2), HfFe(2), HfMn(2), ZrCr(2), and ZrMn(2) ...
Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy
(Physical Review B: Condensed Matter and Materials Physics, 2012)
We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods, and ...
Influence of quantum lattice fluctuations on the stability of large polarons in anisotropic electron-phonon systems
(Physical Review B: Condensed Matter and Materials Physics, 2007)
We discuss the stability of large polarons in anisotropic media taking into account small-polaron narrowing of the electron band. It was shown that electron-phonon interaction may cause an additional anisotropy of the ...
Structure and electronic properties of Mo(3)Pt, MoPt(2), and MoPt(3): First-principles calculations
(Physical Review B: Condensed Matter and Materials Physics, 2008)
In particular, the enthalpy of formation of the investigated intermetallics is considered and their bonding properties, as obtained from the atoms in molecules theory, are analyzed. The results are discussed in view of the ...
Structure and physical properties of the layered iron oxychalcogenide BaFe2Se2O
(Physical Review B: Condensed Matter and Materials Physics, 2012)
We have successfully synthesized a layered iron oxychalcogenide BaFe2Se2O single crystal. This compound is built up of Ba and Fe-Se(O) layers alternatively stacked along the c axis. The Fe-Se(O) layers contain double chains ...