Magnetism in 4d Transition Metal–Ag(001) Sandwiches

1991 ◽  
Vol 231 ◽  
Author(s):  
Dennis P. Clougherty ◽  
M. E. Mchenry ◽  
J. M. Maclaren
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Ground State ◽  
Fermi Energy ◽  
Band Structure Calculations ◽  
Spin Polarized ◽  
Densities Of States ◽  
Ferromagnetic Ground State ◽  
Sandwich Configuration ◽  
Structure Calculations

AbstractUsing ab-initio spin-polarized layer Korringa-Kohn-Rostoker (LKKR) band structure calculations, we investigated the possibility of having a stable ferromagnetic ground state in 4d transition metal (TM)–Ag(001) sandwiches (TM = Tc, Ru, Rh, and Pd). In contrast to recent calculations performed on systems with TM overlayers on Ag (001), we find that the TM sandwich configuration gives a paramagnetic ground state. While excellent agreement in general is obtained for the layer-projected densities of states (LDOS), the sandwich configuration lowers the densities of states at the Fermi energy (EF) in the case of Rh and Ru by a small amount which seemingly prevents the marginal ferromagnetic instability predicted by Eriksson et. al. (Phys. Rev. Lett. 66, 1350 (1991)) from occurring.

Band theory of insulating transition-metal monoxides: Band-structure calculations

1984 ◽  
Vol 30 (8) ◽  
pp. 4734-4747 ◽  
Author(s):  
K. Terakura ◽  
T. Oguchi ◽  
A. R. Williams ◽  
J. Kübler
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Band Theory ◽  
Band Structure Calculations ◽  
Structure Calculations

Self-Consistent Supercell Band-Structure Calculations for the Investigation of the Electric Field Gradient at Impurity Sites in Cd Metal

1987 ◽  
Vol 42 (11) ◽  
pp. 1321-1326 ◽  
Author(s):  
P. C. Schmidt ◽  
Al. Weiss ◽  
S. Cabus ◽  
J. Küber
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Band Structure Calculations ◽  
Densities Of States ◽  
Experimental Findings ◽  
Impurity Sites ◽  
Structure Calculations ◽  
Theoretical Results

The electric field gradient (EFG) at the nuclei of the 5 sp impurities In, Sn, Sb, I and Xe in Cd metal is investigated on the basis of supercell band structure calculations of Cd15M(M = In , . . . , Xe). The theoretical results show the same trend as the experimental findings. The differences in the EFG for different impurities are related to the charge distribution and partial densities of states.

LMTO Band Structure Calculations of ThCr2Si2-Type Transition Metal Compounds

1997 ◽  
Vol 130 (2) ◽  
pp. 254-265 ◽  
Author(s):  
Dirk Johrendt ◽  
Claudia Felser ◽  
Ove Jepsen ◽  
Ole Krogh Andersen ◽  
Albrecht Mewis ◽  
...  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Transition Metal Compounds ◽  
Metal Compounds ◽  
Type Transition ◽  
Band Structure Calculations ◽  
Structure Calculations

Spin-polarized band-structure calculations for Ni

1979 ◽  
Vol 20 (8) ◽  
pp. 3172-3185 ◽  
Author(s):  
J. R. Anderson ◽  
D. A. Papaconstantopoulos ◽  
L. L. Boyer ◽  
J. E. Schirber
Keyword(s):  
Band Structure ◽  
Band Structure Calculations ◽  
Spin Polarized ◽  
Structure Calculations
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