Vous êtes sur la page 1sur 22

KS Interacting electrons + real potential Non-interacting, fictitious particles + effective potential
KS Interacting electrons + real potential Non-interacting, fictitious particles + effective potential

KS

KS Interacting electrons + real potential Non-interacting, fictitious particles + effective potential

Interacting electrons + real potential

Non-interacting, fictitious particles + effective potential

^ ^ H | GS >=E GS | GS V ext > | GS >
^
^
H | GS >=E GS | GS
V
ext
> | GS >
n
(r) =|
(r) | 2
GS
GS
one-to-one
n GS (r)

KS Interacting electrons + real potential Non-interacting, fictitious particles + effective potential

KS Interacting electrons + real potential Non-interacting, fictitious particles + effective potential
KS Interacting electrons + real potential Non-interacting, fictitious particles + effective potential

KS

KS Interacting electrons + real potential Non-interacting, fictitious particles + effective potential

Interacting electrons + real potential

Non-interacting, fictitious particles + effective potential

-85.21 Ground state energy as function of lattice constant for GaN -85.22 -85.23 4.2 4.3
-85.21
Ground state energy as
function of lattice constant
for GaN
-85.22
-85.23
4.2
4.3
4.4
4.5
4.6
4.7
Total Energy (Hartree)
Total Energy (Hartree)

o

Lattice constant ( A)

6 EXX(c) 5 Bulk Modulus 4 3 2 LDA 1 Exp. 0 Bulk modulus (Mbar)
6
EXX(c)
5
Bulk Modulus
4
3
2
LDA
1
Exp.
0
Bulk modulus (Mbar)
C
AlN
SiC
Si
AlAs
GaN
Ge
GaAs

2 Structure factor of liquid GaAs at 1600 K 1 Theory Experiment 0 0 5
2
Structure factor of liquid
GaAs at 1600 K
1
Theory
Experiment
0
0
5
10
o
k( A -1 )
S(k)

2 Structure factor of liquid GaAs at 1600 K 1 Theory Experiment 0 0 5 10

Density (electrons/bohr 3 )

Active 0.10 0.5 Si density along (111) Si atom GaN density along (111) Ga atom
Active
0.10
0.5
Si density along (111)
Si atom
GaN density along (111)
Ga atom
N atom
0.08
0.4
0.06
0.3
0.04
0.2
0.02
0.1
0.00
0.0
0
5
10
15
0
5
10
Distance along (111) (bohr)
Distance along (111) (bohr)
Density (electrons/bohr 3 )

Energy gap (eV)

-2 0 2 4 6 8 10 Si Ge diamond 3C SiC LiCl -C 3
-2
0
2
4
6
8
10
Si
Ge
diamond
3C SiC
LiCl
-C 3 N 4
BN
BP
BAs
AlN
AlP
AlAs
AlSb
GaN
GaP
GaAs
GaSb
InP
InAs
InSb
Al 0.5 Ga 0.5 As
LDA
GWA
Expt., indirect gap
Expt., direct gap
In 0.53 Ga 0.47 As
GaAs 0.5 N 0.5
GaAs 0.75 N 0.25
ZnO
ZnS
ZnSe
ZnTe
CdS
CdSe
CdTe
MgO
MnO
NiO
CaCuO 2
Li 2 O
ZrO
2
SnO
2

Percent deviation of LDA from expt

40 40 Ge Ge 30 Se 30 GaAs Se 20 GaAs Si AlAs GaP AlP
40
40
Ge
Ge
30
Se
30
GaAs
Se
20
GaAs
Si
AlAs
GaP
AlP
10
20
quartz
SiC
Si
AlAs
C
GaN
BN
AlN
0
GaP
3
4
5
6
o
Average bond length ( A)
AlP
10
quartz
SiC
C
GaN
AlN
BN
0
0
5
10
15
100( LDA - expt )/ expt

Direct band gap (eV)

AlP 10 quartz SiC C GaN AlN BN 0 0 5 10 15 100( LDA -

+IE

AlP 10 quartz SiC C GaN AlN BN 0 0 5 10 15 100( LDA -
AlP 10 quartz SiC C GaN AlN BN 0 0 5 10 15 100( LDA -

cubic ZnS

cubic ZnS

DFT

ground state
ground
state

Non-interacting, fictitious particles

 

Interacting electrons

fictitious particles   Interacting electrons QPT excited states Weakly interacting quasiparticles

QPT

excited states
excited
states

Weakly interacting quasiparticles

Practical

Input
Input

Boron Si
Boron
Si

_ {110} {110} z z _ I 0 [110] [110] I 1 I 2 I
_
{110}
{110}
z
z
_
I 0
[110]
[110]
I 1
I 2
I 0
I
*
z
0
[110]
AE
0
0.5
1.0
1.5 eV