Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation

Details Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation

2001-10-20

arxiv.org/abs/cond-mat/0110430v3

Phys. Rev. B 66, 245108 (2002)

Physics

Condensed Matter

Materials Science

10 pages, 5 figures

Scientific paper

10.1103/PhysRevB.66.245108

The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental observation. In metallic TiO and VO, conduction bands originated from metal 3d states become narrower. Then the partial densities of transition metal e_g and t_2g states show an enhanced dip between the two. The effects of static screening and dynamical correlation are discussed in detail in comparison with the results of the Hartree-Fock approximation and the static Coulomb hole plus screened exchange approximation. The d-d Coulomb interaction is shown to be very much reduced by on-site and off-site d-electron screening in TiO and VO. The dielectric function and the energy loss spectrum are also presented and discussed in detail.

Affiliated with

Also associated with

No associations

Rating

Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-29209