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Electronic structure and exchange interaction in the layered perovskite Sr3Mn2O7
(Physical Review B: Condensed Matter and Materials Physics, 2002)
The electronic structure of the Ruddlesden-Popper layered perovskite compound Sr3Mn2O7 is studied from density-functional calculations using the linear muffin-tin orbitals method. An antiferromagnetic, insulating solution ...
Modulation instability in two-dimensional nonlinear Schrodinger lattice models with dispersion and long-range interactions
(Physical Review B: Condensed Matter and Materials Physics, 2003)
The problem of modulation instability of continuous wave and array soliton solutions within the framework of a two-dimensional continuum-discrete nonlinear Schrodinger lattice model, which accounts for dispersion and ...
Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds
(Physical Review B: Condensed Matter and Materials Physics, 2005)
The origin of the insulating ground states and the charge disproportionation in the two Fe-based perovskite oxides, viz., CaFeO3 and La1/3Sr2/3FeO3, are examined from ab initio electronic structure calculations based on ...
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 ...
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) ...
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 ...