LMTO Band Structure Calculations of ThCr2Si2-Type Transition Metal Compounds

Phase diagrams and phase stabilities have in the past been dealt with using different approaches. In the Calphad method one seeks a description of the Gibbs energy function G(T) which is accurate enough to be used in calculations of phase diagrams for complex alloys. Ab initio electron band structure calculations, on the other hand, have been used to predict the cohesive properties of solids but such calculations are usually restricted to 0 K. We have combined these methods to get a better understanding of the phase stabilities. In particular we have critically analysed available thermodynamic information and used that together with band structure calculations to systematically discuss trends in the cohesive energy at 0 K and in the vibrational entropy. We have considered transition-metal carbides and nitrides, both in the NaCl and in more complex structures, and also transition-metal diborides.

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

Physical Review B ◽

10.1103/physrevb.30.4734 ◽

1984 ◽

Vol 30 (8) ◽

pp. 4734-4747 ◽

Cited By ~ 516

Author(s):

K. Terakura ◽

T. Oguchi ◽

A. R. Williams ◽

J. Kübler

Keyword(s):

Transition Metal ◽

Band Structure ◽

Band Theory ◽

Band Structure Calculations ◽

Structure Calculations

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Electron Counting Scheme Relevant for Late Transition Metal Compounds with Weakly Electronegative Ligands. Electronic Band Structure Study of Phosphosilicides PtSi3P2and NiSi2P3†

Inorganic Chemistry ◽

10.1021/ic980761r ◽

1999 ◽

Vol 38 (2) ◽

pp. 340-345 ◽

Cited By ~ 14

Author(s):

K.-S. Lee ◽

H.-J. Koo ◽

D. Dai ◽

J. Ren ◽

M.-H. Whangbo

Keyword(s):

Transition Metal ◽

Band Structure ◽

Electronic Band Structure ◽

Structure Study ◽

Transition Metal Compounds ◽

Late Transition Metal ◽

Electronic Band ◽

Metal Compounds ◽

Electron Counting ◽

Late Transition

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

MRS Proceedings ◽

10.1557/proc-231-203 ◽

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.

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