Co
コバルト Cobalt

Z=27 原子量=58.93
hcp a=2.5072 A c=4.0697 A
a=4.7379 a.u. c=7.69062 a.u. A + 3d^7 4s^2
Tc=1388K
ferro 1.7 muB 
hcp Co                                                                         
H   LATTICE,NONEQUIV. ATOMS: 1                                                 
MODE OF CALC=RELA                                                              
  4.713941  4.713941  7.651730 90.000000 90.000000120.000000                   
ATOM= -1: X= .33333333 Y= .66666667 Z= .25000000
          MULT= 2          ISPLIT= 4
      -1: X= .66666667 Y= .33333333 Z= .75000000
Co         NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 27.0                   
LOCAL ROT MATRIX:    1.0000000  .0000000  .0000000
                      .0000000 1.0000000  .0000000
                      .0000000  .0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
Experimental
lattice constant = a=4.7379 c=7.69062 (a.u.) ri=2.0
unit cell volume = 149.50924
[Calculation with a=4.7379 ,c=7.69062]
Total Energy = -5573.882720　Ry　 Mag=1.60439055 muB

SPIN-UP INTERSTITIAL CHARGE= 1.6700846
SPIN-DN INTERSTITIAL CHARGE= 1.8646283
TOTAL INTERSTITIAL CHARGE= 3.5347129
SPIN-UP CHARGE IN SPHERE 1 = 13.4671530
SPIN-DN CHARGE IN SPHERE 1 = 11.7654906
TOTAL CHARGE IN SPHERE 1 = 25.2326435

Theoretical
lattice constant = a=4.713941 c=7.651730(a.u.) ri=2.3
unit cell volume = 147.2511

Total Energy = -5573.882977　Ry　 Mag= 1.58274150 muB
[figure]
SPIN-UP INTERSTITIAL CHARGE= .8445393
SPIN-DN INTERSTITIAL CHARGE= .9726885
TOTAL INTERSTITIAL CHARGE= 1.8172278
SPIN-UP CHARGE IN SPHERE 1 = 13.8691011
SPIN-DN CHARGE IN SPHERE 1 = 12.2222850
TOTAL CHARGE IN SPHERE 1 = 26.0913861

[Band (FLAPW+LDF+GGA)] by WIEN97code(P.Blaha, K.Schwarz, J.Luitz 1999)
a= 4.713941 c=7.651730 (a.u.), Ef=0.63225 , Dmaj(Ef)=4.147766 Dmin(Ef)=19.808044
maj-band
min-band

[DOS-maj.]

[DOS-min.]

[Fermi Surface]
SPIN UP
11th　　12th
SPIN DOWN
6thH 8th 9th 10th