M. Lueders - Academia.edu (original) (raw)

Papers by M. Lueders

A review is given of pressure induced valence transitions in f-electron systems calculated with t... more A review is given of pressure induced valence transitions in f-electron systems calculated with the self-interaction corrected local spin density (SIC-LSD) approximation. These calculations show that the SIC-LSD is able to describe valence changes as a function of pressure or chemical composition. An important finding is the dual character of the f-electrons as either localized or band-like. A finite temperature

Physical Review B, 2009

The structural phase transitions and the fundamental band gaps of Mg x Zn 1−x O alloys are invest... more The structural phase transitions and the fundamental band gaps of Mg x Zn 1−x O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical approach ͑Korringa-Kohn-Rostoker method͒. Disordered alloys are treated within the coherentpotential approximation. The calculations for various crystal phases have given rise to a phase diagram in good agreement with experiments and other theoretical approaches. The phase transition from the wurtzite to the rock-salt structure is predicted at the Mg concentration of x = 0.33, which is close to the experimental value of 0.33-0.40. The size of the fundamental band gap, typically underestimated by the local-density approximation, is considerably improved by the self-interaction correction. The increase in the gap upon alloying ZnO with Mg corroborates experimental trends. Our findings are relevant for applications in optical, electrical, and, in particular, in magnetoelectric devices.

Journal of Physics: Condensed Matter, 2009

We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density ap... more We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the linear muffin-tin orbital atomic sphere approximation band structure method, involving transformations between Bloch and Wannier representations, in order to solve the eigenvalue problem and calculate the SIC charge and potential. Since the KKR method can be easily extended to treat disordered alloys, by invoking the coherent potential approximation (CPA), in this paper we compare the CPA approach and supercell calculations to study the electronic structure of NiO with cation vacancies.

Journal of Physics: Condensed Matter, 2000

We studied the persistence of magnetism in ultrathin nickel films on copper. Layerdependent magne... more We studied the persistence of magnetism in ultrathin nickel films on copper. Layerdependent magnetic moments in Ni films on the (001), (110) and (111) surfaces of Cu have been calculated using the Korringa-Kohn-Rostoker Green's function method. The results show that, at temperature T = 0, a single nickel monolayer is ferromagnetic on Cu(001) and Cu(110) but magnetically 'dead' on the more closely packed Cu(111) surface. Films of two and more layers of Ni are always ferromagnetic, with the magnetic moment enhanced in the surface layer but strongly reduced in the interface layer. Due to the short screening length, both the effect of the interface and that of the surface are confined to only a few atomic layers. † Present address:

Journal of Physics B: Atomic, Molecular and Optical Physics, 2004

We would like to correct some misprints in table 8 of our paper [1]: the pre-factor of the F 2 te... more We would like to correct some misprints in table 8 of our paper [1]: the pre-factor of the F 2 terms in the N = 3 doublets 2 T 1u and 2 T 2u should have a positive sign, and the pre-factor of the F 4 terms in the same doublets for N = 5 should read 1/18 rather than 1/48. The corrected table is printed below. We would like to thank Professor B Plakhutin for pointing out the misprints to us.

A review is given of pressure induced valence transitions in f-electron systems calculated with t... more A review is given of pressure induced valence transitions in f-electron systems calculated with the self-interaction corrected local spin density (SIC-LSD) approximation. These calculations show that the SIC-LSD is able to describe valence changes as a function of pressure or chemical composition. An important finding is the dual character of the f-electrons as either localized or band-like. A finite temperature

Physical Review B, 2009

The structural phase transitions and the fundamental band gaps of Mg x Zn 1−x O alloys are invest... more The structural phase transitions and the fundamental band gaps of Mg x Zn 1−x O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical approach ͑Korringa-Kohn-Rostoker method͒. Disordered alloys are treated within the coherentpotential approximation. The calculations for various crystal phases have given rise to a phase diagram in good agreement with experiments and other theoretical approaches. The phase transition from the wurtzite to the rock-salt structure is predicted at the Mg concentration of x = 0.33, which is close to the experimental value of 0.33-0.40. The size of the fundamental band gap, typically underestimated by the local-density approximation, is considerably improved by the self-interaction correction. The increase in the gap upon alloying ZnO with Mg corroborates experimental trends. Our findings are relevant for applications in optical, electrical, and, in particular, in magnetoelectric devices.

Journal of Physics: Condensed Matter, 2009

We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density ap... more We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the linear muffin-tin orbital atomic sphere approximation band structure method, involving transformations between Bloch and Wannier representations, in order to solve the eigenvalue problem and calculate the SIC charge and potential. Since the KKR method can be easily extended to treat disordered alloys, by invoking the coherent potential approximation (CPA), in this paper we compare the CPA approach and supercell calculations to study the electronic structure of NiO with cation vacancies.

Journal of Physics: Condensed Matter, 2000

We studied the persistence of magnetism in ultrathin nickel films on copper. Layerdependent magne... more We studied the persistence of magnetism in ultrathin nickel films on copper. Layerdependent magnetic moments in Ni films on the (001), (110) and (111) surfaces of Cu have been calculated using the Korringa-Kohn-Rostoker Green's function method. The results show that, at temperature T = 0, a single nickel monolayer is ferromagnetic on Cu(001) and Cu(110) but magnetically 'dead' on the more closely packed Cu(111) surface. Films of two and more layers of Ni are always ferromagnetic, with the magnetic moment enhanced in the surface layer but strongly reduced in the interface layer. Due to the short screening length, both the effect of the interface and that of the surface are confined to only a few atomic layers. † Present address:

Journal of Physics B: Atomic, Molecular and Optical Physics, 2004

We would like to correct some misprints in table 8 of our paper [1]: the pre-factor of the F 2 te... more We would like to correct some misprints in table 8 of our paper [1]: the pre-factor of the F 2 terms in the N = 3 doublets 2 T 1u and 2 T 2u should have a positive sign, and the pre-factor of the F 4 terms in the same doublets for N = 5 should read 1/18 rather than 1/48. The corrected table is printed below. We would like to thank Professor B Plakhutin for pointing out the misprints to us.