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ElectronChargeDensity.h
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rLAMMPS lammps
ElectronChargeDensity.h
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#ifndef ELECTRON_DENSITY_H
#define ELECTRON_DENSITY_H
#include <map>
#include <string>
using
std
::
map
;
using
std
::
string
;
#include "ATC_TypeDefs.h"
#include "Function.h"
const
double
tol
=
1.e-8
;
namespace
ATC
{
/**
* @class ElectronChargeDensity
* @brief Base class for models of extrinsic electric charges
*/
class
ElectronChargeDensity
{
public:
ElectronChargeDensity
()
{};
virtual
~
ElectronChargeDensity
()
{};
virtual
bool
electron_charge_density
(
const
FIELD_MATS
&
fields
,
DENS_MAT
&
flux
)
const
{
return
false
;
};
virtual
void
D_electron_charge_density
(
const
FieldName
fieldName
,
const
FIELD_MATS
&
fields
,
DENS_MAT
&
flux
)
const
{
throw
ATC_Error
(
"Charge density D_electron_charge_density unimplemented function"
);}
virtual
void
band_edge_potential
(
const
FIELD_MATS
&
fields
,
DENS_MAT
&
density
)
const
{
throw
ATC_Error
(
"Charge density band_edge_potential unimplemented function"
);}
};
//-----------------------------------------------------------------------
/**
* @class ElectronChargeDensityInterpolation
* @brief Class for models of electron charge density as a tabular function of electric potential
*/
class
ElectronChargeDensityInterpolation
:
public
ElectronChargeDensity
{
public:
ElectronChargeDensityInterpolation
(
fstream
&
matfile
,
map
<
string
,
double
>
&
parameters
);
virtual
~
ElectronChargeDensityInterpolation
()
{};
virtual
bool
electron_charge_density
(
const
FIELD_MATS
&
fields
,
DENS_MAT
&
flux
)
const
{
FIELD_MATS
::
const_iterator
phi_field
=
fields
.
find
(
ELECTRIC_POTENTIAL
);
const
DENS_MAT
&
phi
=
phi_field
->
second
;
int
nNodes
=
phi
.
nRows
();
flux
.
reset
(
nNodes
,
1
,
false
);
for
(
int
i
=
0
;
i
<
nNodes
;
i
++
)
{
// a mapping of a vector
flux
(
i
,
0
)
=
n_
.
f
(
phi
(
i
,
0
));
}
flux
*=
-
1.
;
return
true
;
};
virtual
void
D_electron_charge_density
(
const
FieldName
field
,
const
FIELD_MATS
&
fields
,
DENS_MAT
&
coef
)
const
{
FIELD_MATS
::
const_iterator
phi_field
=
fields
.
find
(
ELECTRIC_POTENTIAL
);
const
DENS_MAT
&
phi
=
phi_field
->
second
;
int
nNodes
=
phi
.
nRows
();
coef
.
reset
(
nNodes
,
1
,
false
);
for
(
int
i
=
0
;
i
<
nNodes
;
i
++
)
{
coef
(
i
,
0
)
=
n_
.
dfdt
(
phi
(
i
,
0
));
coef
(
i
,
0
)
=
n_
.
dfdt
(
phi
(
i
,
0
));
}
coef
*=
-
1.
;
}
private:
InterpolationFunction
n_
;
};
//-----------------------------------------------------------------------
/**
* @class ElectronChargeDensityLinear
* @brief Class for models of electron charge density proportional to electric potential
*/
class
ElectronChargeDensityLinear
:
public
ElectronChargeDensity
{
public:
ElectronChargeDensityLinear
(
fstream
&
matfile
,
map
<
string
,
double
>
&
parameters
);
virtual
~
ElectronChargeDensityLinear
()
{};
virtual
bool
electron_charge_density
(
const
FIELD_MATS
&
fields
,
DENS_MAT
&
flux
)
const
{
FIELD_MATS
::
const_iterator
phi_field
=
fields
.
find
(
ELECTRIC_POTENTIAL
);
flux
=
phi_field
->
second
;
flux
*=
-
C_
;
return
true
;
};
virtual
void
D_electron_charge_density
(
const
FieldName
field
,
const
FIELD_MATS
&
fields
,
DENS_MAT
&
coef
)
const
{
FIELD_MATS
::
const_iterator
phi_field
=
fields
.
find
(
ELECTRIC_POTENTIAL
);
const
DENS_MAT
&
phi
=
phi_field
->
second
;
int
nNodes
=
phi
.
nRows
();
coef
.
reset
(
nNodes
,
1
,
false
);
coef
=
-
C_
;
}
private:
double
C_
;
};
//-----------------------------------------------------------------------
/**
* @class ElectronChargeDensityExponential
* @brief Class for models of electron charge density dependent on difference between electric potential and the Fermi level n = n_i exp ( (phi-E_i) / kB T)
*/
class
ElectronChargeDensityExponential
:
public
ElectronChargeDensity
{
public:
ElectronChargeDensityExponential
(
fstream
&
matfile
,
map
<
string
,
double
>
&
parameters
);
virtual
~
ElectronChargeDensityExponential
()
{};
double
n
(
const
double
phi
,
double
T
)
const
{
return
-
intrinsicConcentration_
*
exp
((
phi
-
intrinsicEnergy_
)
/
(
kBeV_
*
T
));
}
double
dndphi
(
const
double
phi
,
double
T
)
const
{
return
n
(
phi
,
T
)
/
(
kBeV_
*
T
);
}
virtual
bool
electron_charge_density
(
const
FIELD_MATS
&
fields
,
DENS_MAT
&
density
)
const
{
FIELD_MATS
::
const_iterator
phi_field
=
fields
.
find
(
ELECTRIC_POTENTIAL
);
FIELD_MATS
::
const_iterator
T_field
=
fields
.
find
(
TEMPERATURE
);
double
T
=
300
;
bool
hasTref
=
(
referenceTemperature_
>
0
);
const
DENS_MAT
&
phi
=
phi_field
->
second
;
int
nNodes
=
phi
.
nRows
();
density
.
resize
(
nNodes
,
1
);
if
(
hasTref
)
{
T
=
referenceTemperature_
;
for
(
int
i
=
0
;
i
<
nNodes
;
i
++
)
{
density
(
i
,
0
)
=
n
(
phi
(
i
,
0
),
T
);
}
}
else
{
const
DENS_MAT
&
temp
=
T_field
->
second
;
for
(
int
i
=
0
;
i
<
nNodes
;
i
++
)
{
density
(
i
,
0
)
=
n
(
phi
(
i
,
0
),
temp
(
i
,
0
));
}
}
density
*=
-
1.
;
return
true
;
};
virtual
void
D_electron_charge_density
(
const
FieldName
field
,
const
FIELD_MATS
&
fields
,
DENS_MAT
&
coef
)
const
{
FIELD_MATS
::
const_iterator
phi_field
=
fields
.
find
(
ELECTRIC_POTENTIAL
);
FIELD_MATS
::
const_iterator
T_field
=
fields
.
find
(
TEMPERATURE
);
double
T
=
300
;
bool
hasTref
=
(
referenceTemperature_
>
0
);
const
DENS_MAT
&
phi
=
phi_field
->
second
;
int
nNodes
=
phi
.
nRows
();
coef
.
resize
(
nNodes
,
1
);
if
(
hasTref
)
{
T
=
referenceTemperature_
;
for
(
int
i
=
0
;
i
<
nNodes
;
i
++
)
{
coef
(
i
,
0
)
=
dndphi
(
phi
(
i
,
0
),
T
);
}
}
else
{
const
DENS_MAT
&
temp
=
T_field
->
second
;
for
(
int
i
=
0
;
i
<
nNodes
;
i
++
)
{
coef
(
i
,
0
)
=
dndphi
(
phi
(
i
,
0
),
temp
(
i
,
0
));
}
}
coef
*=
-
1.
;
};
protected
:
double
intrinsicConcentration_
,
intrinsicEnergy_
;
double
referenceTemperature_
;
};
//-----------------------------------------------------------------------
/**
* @class ElectronChargeDensityFermiDirac
* @brief Class for models of electron charge density based on Fermi-Dirac statistics
*/
class
ElectronChargeDensityFermiDirac
:
public
ElectronChargeDensity
{
public:
ElectronChargeDensityFermiDirac
(
fstream
&
matfile
,
map
<
string
,
double
>
&
parameters
);
virtual
~
ElectronChargeDensityFermiDirac
()
{};
double
fermi_dirac
(
const
double
E
,
const
double
T
)
const
{
double
f
=
1.0
;
if
(
T
>
0
)
f
=
1.0
/
(
exp
((
E
-
Ef_
)
/
kBeV_
/
T
)
+
1.0
);
else
if
(
E
>
Ef_
)
f
=
0
;
return
f
;
};
virtual
bool
electron_charge_density
(
const
FIELD_MATS
&
fields
,
DENS_MAT
&
density
)
const
{
// psi : the inhomogeneous solution
FIELD_MATS
::
const_iterator
psi_field
=
fields
.
find
(
ELECTRON_WAVEFUNCTION
);
const
DENS_MAT
&
psi
=
psi_field
->
second
;
FIELD_MATS
::
const_iterator
psis_field
=
fields
.
find
(
ELECTRON_WAVEFUNCTIONS
);
// if (psis_field==fields.end())
//throw ATC_Error("Wavefunctions not defined");
const
DENS_MAT
&
psis
=
psis_field
->
second
;
FIELD_MATS
::
const_iterator
E_field
=
fields
.
find
(
ELECTRON_WAVEFUNCTION_ENERGIES
);
const
DENS_MAT
&
Es
=
E_field
->
second
;
FIELD_MATS
::
const_iterator
T_field
=
fields
.
find
(
ELECTRON_TEMPERATURE
);
const
DENS_MAT
&
Ts
=
T_field
->
second
;
FIELD_MATS
::
const_iterator
phi_field
=
fields
.
find
(
ELECTRIC_POTENTIAL
);
const
DENS_MAT
&
phi
=
phi_field
->
second
;
int
nNodes
=
psi
.
nRows
();
density
.
reset
(
nNodes
,
1
);
double
T
=
referenceTemperature_
;
int
count
=
0
;
for
(
int
i
=
0
;
i
<
nNodes
;
i
++
)
{
if
(
!
hasReferenceTemperature_
)
{
T
=
Ts
(
i
,
0
);
}
int
j
=
0
;
for
(
j
=
0
;
j
<
psis
.
nCols
();
j
++
)
{
double
E
=
Es
(
j
,
0
);
// Eigenvalue
double
f
=
fermi_dirac
(
E
,
T
);
if
(
f
<
tol
)
break
;
else
count
++
;
density
(
i
,
0
)
-=
psis
(
i
,
j
)
*
psis
(
i
,
j
)
*
f
;
// < 0
}
if
(
donorIonization_
)
{
double
E
=
-
1.0
*
phi
(
i
,
0
);
// units [eV] E = - |e| phi
if
(
E
+
Eb_
>
Ef_
+
Ed_
)
density
(
i
,
0
)
+=
Nd_
;
// > 0
}
}
return
true
;
};
virtual
void
D_electron_charge_density
(
const
FieldName
fieldName
,
const
FIELD_MATS
&
fields
,
DENS_MAT
&
coef
)
const
{
FIELD_MATS
::
const_iterator
phi_field
=
fields
.
find
(
ELECTRIC_POTENTIAL
);
const
DENS_MAT
&
phi
=
phi_field
->
second
;
int
nNodes
=
phi
.
nRows
();
coef
.
reset
(
nNodes
,
1
,
false
);
}
virtual
void
band_edge_potential
(
const
FIELD_MATS
&
fields
,
DENS_MAT
&
density
)
const
{
FIELD_MATS
::
const_iterator
p_field
=
fields
.
find
(
ELECTRIC_POTENTIAL
);
const
DENS_MAT
&
phi
=
p_field
->
second
;
int
nNodes
=
phi
.
nRows
();
density
.
reset
(
nNodes
,
1
,
false
);
density
=
Eb_
;
};
protected:
double
Ef_
;
double
referenceTemperature_
;
double
Ed_
,
Nd_
;
double
Eb_
;
bool
hasReferenceTemperature_
,
donorIonization_
;
};
}
#endif
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