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KS

Interacting electrons Non-interacting, fictitious


+ real potential particles + effective potential
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KS

Interacting electrons Non-interacting, fictitious


+ real potential particles + effective potential
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Ground state energy as
function of lattice constant
for GaN

Total Energy (Hartree)


-85.22

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Lattice constant (A)
o
4.6 4.7

?  @3  ‡F<B@B342
HLF ~8 2RH E 24O mtTumz
6

“ “  n  “  vV“ + v  n


EXX(c)
 5
Bulk modulus (Mbar)



    4
Bulk Modulus

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3

2
LDA
1
Exp.
0
C
AlN
SiC
Si
AlAs
GaN
Ge
GaAs
H  ¥Pa/*…^
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Structure factor of liquid
GaAs at 1600 K

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6
  

p y  


  

S(k)
1

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Experiment
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k( A )
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0.10 0.5
Si density along (111) GaN density along (111)
Si atom Ga atom
N atom
0.08 0.4
Density (electrons/bohr )
3

Density (electrons/bohr )
3

0.06 0.3

0.04 0.2

0.02 0.1

0.00
0 5 10 15 0.0
0 5 10
Distance along (111) (bohr)
Distance along (111) (bohr)

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Energy gap (eV)


-2 0 2 4 6 8 10
Si
Ge
diamond
3C SiC
LiCl
β-C3N4
BN
BP
BAs
AlN
AlP
AlAs
AlSb
GaN LDA
GaP
GaAs GWA
GaSb
InP Expt., indirect gap
InAs
InSb Expt., direct gap
Al0.5Ga0.5As
In0.53Ga0.47As
GaAs0.5N0.5
GaAs0.75N0.25
ZnO
ZnS
ZnSe
ZnTe
CdS
CdSe
CdTe
MgO
MnO
NiO
CaCuO2
Li2O
ZrO2
SnO2
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Percent deviation of εLDA from εexpt

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Ge
40

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Ge

30
Se
Z  %
© ’ v© © ’
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'Z'Z'
30
Se
GaAs
20

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GaAs Si
AlAs

100(εLDA-εexpt)/εexpt
 GaP

 N      (4  v 10 AlP


% 20 quartz
    Si AlAs C
SiC
GaN
BN
Fb)Jg3 [ :=OBUo2RH˜W†>A‹B‹7eF fB2;‡ J)Ho2;FOd 0 AlN
GaP 3 4
Average bond length (A)
5 o 6
AlP
1 JKQ:A5 @BOb Ho2;FOU`F )      HLFF oU ‡ JŠ343&z 10
quartz
m.} &£…^. Š |  * 
SiC
F
GaN AlN C
BN
0
0 5 10 15
Direct band gap (eV)

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Interacting electrons
DFT QPT
ground excited
state states

Non-interacting, fictitious Weakly interacting


particles quasiparticles
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