Details

Autor(en) / Beteiligte

• HONG, SOON C.
• LEE, JAE IL

Titel

ELECTRONIC STRUCTURE OF THE Mo(001) SURFACE: LOCAL DENSITY STUDY

Ist Teil von

• International journal of modern physics. B, Condensed matter physics, statistical physics, applied physics, 1993-01, Vol.7 (1n03), p.524-527

Erscheinungsjahr

1993

Beschreibungen/Notizen

• LEED observed an incommensurate surface reconstruction for the Mo(001) surface and a recent photoemission experiment measured electronic structure of the Mo(001) surface at room and low temperature (52 K). Employing the all-electron local density full potential linearized augmented plane wave (FLAPW) method, we calculated the electronic structure of the Mo(001) surface. Two prominent LDOS peaks at the surface are found just below Fermi level and E b = 0.50 eV and they are confirmed to come from surface states along [Formula: see text] symmetry line. The surface states (just below Fermi level) with even symmetry show no energy dispersion while the surface states ( E b = 0.50 eV ) with odd symmetry have upward energy dispersion from [Formula: see text] to [Formula: see text]. The two bands of surface states fade off at [Formula: see text], which is very consistent with experiments. The work function is calculated to be 4.20 eV. We will present the character of charge densities of the surface states and compare to experiments.