Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
documentation:language_reference:objects:tightbinding:properties:start [2024/09/16 18:21] – Sina Shokri | documentation:language_reference:objects:tightbinding:properties:start [2024/09/18 18:08] (current) – Sina Shokri | ||
---|---|---|---|
Line 7: | Line 7: | ||
* Cell: {a,b,c} defining the unit cell of the system. a, b and c are vectors of length 3 and define the uni-cell vectors. | * Cell: {a,b,c} defining the unit cell of the system. a, b and c are vectors of length 3 and define the uni-cell vectors. | ||
* ReciprocalCell: | * ReciprocalCell: | ||
- | * Atoms: a list of atoms, their positions within the unit cell and their atomic shells (spin-orbitals). Each element has the format {Atom.Name, Atom.Position, | + | * Atoms: a list of atoms, their positions within the unit cell and their atomic shells (spin-orbitals). Each element has the format {Atom.Name, Atom.Position, |
* NAtoms: number of atoms in // | * NAtoms: number of atoms in // | ||
- | * Hopping: A list of local and non-local hoppings among spin-orbitals. Each element has the format {spinOrb1, spinOrb1, {a, | + | * Hopping: A list of local and non-local hoppings among atomic shells. Each element has the format {Atom1.Shell_i, Atom2.Shell_j, {a, |
* Units: {Units[1], Units[2], Units[3]} (see below) | * Units: {Units[1], Units[2], Units[3]} (see below) | ||
- | * NF: number of fermionic modes | + | * NF: number of fermionic modes |
- | * Hk: ... | + | |
- | The //Units// property is a list of three strings with the following | + | The //Units// property is a list of three strings with the following |
* Units[1]: Sets the scaling for the reciprocal lattice, e.g., $\vec{r}\cdot\vec{g}=2\pi$ for " | * Units[1]: Sets the scaling for the reciprocal lattice, e.g., $\vec{r}\cdot\vec{g}=2\pi$ for " | ||
* Units[2]: Defines the unit of measurement as " | * Units[2]: Defines the unit of measurement as " | ||
Line 39: | Line 38: | ||
{0,0,1}} | {0,0,1}} | ||
HTB.Atoms = { {" | HTB.Atoms = { {" | ||
- | | + | |
HTB.Hopping = {{" | HTB.Hopping = {{" | ||
- | {" | + | |
- | | + | {" |
- | | + | {" |
- | | + | {" |
- | | + | {" |
- | | + | {" |
- | | + | {" |
- | } | + | } |
+ | |||
print(" | print(" | ||
print(HTB.Name) | print(HTB.Name) | ||
+ | | ||
print(" | print(" | ||
print(HTB.Cell) | print(HTB.Cell) | ||
+ | | ||
print(" | print(" | ||
print(HTB.Atoms) | print(HTB.Atoms) | ||
+ | print(" | ||
+ | print(HTB.NAtoms) | ||
+ | | ||
print(" | print(" | ||
print(HTB.Hopping) | print(HTB.Hopping) | ||
+ | | ||
print(" | print(" | ||
print(HTB.Units) | print(HTB.Units) | ||
+ | | ||
print(" | print(" | ||
print(HTB.NF) | print(HTB.NF) | ||
+ | print(" | ||
+ | print(HTB.Hk) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.ReciprocalCell) | ||
+ | | ||
-- create the tight binding Hamiltonian | -- create the tight binding Hamiltonian | ||
HTB = NewTightBinding() | HTB = NewTightBinding() | ||
Line 75: | Line 83: | ||
{0,0,1}} | {0,0,1}} | ||
HTB.Atoms = { {" | HTB.Atoms = { {" | ||
- | | + | |
HTB.Hopping = {{" | HTB.Hopping = {{" | ||
- | {" | + | |
- | | + | {" |
- | | + | {" |
- | | + | {" |
- | | + | {" |
- | | + | {" |
- | | + | {" |
- | } | + | } |
+ | |||
print(" | print(" | ||
print(HTB.Name) | print(HTB.Name) | ||
+ | | ||
print(" | print(" | ||
print(HTB.Cell) | print(HTB.Cell) | ||
+ | | ||
print(" | print(" | ||
print(HTB.Atoms) | print(HTB.Atoms) | ||
+ | print(" | ||
+ | print(HTB.NAtoms) | ||
+ | | ||
print(" | print(" | ||
print(HTB.Hopping) | print(HTB.Hopping) | ||
+ | | ||
print(" | print(" | ||
print(HTB.Units) | print(HTB.Units) | ||
+ | | ||
print(" | print(" | ||
print(HTB.NF) | print(HTB.NF) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.Hk) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.ReciprocalCell) | ||
</ | </ | ||
Line 124: | Line 141: | ||
{ { p , | { { p , | ||
{ 0 } } } } } | { 0 } } } } } | ||
+ | |||
+ | HTB.NAtoms: | ||
+ | 2 | ||
HTB.Hopping: | HTB.Hopping: | ||
Line 133: | Line 153: | ||
HTB.NF: | HTB.NF: | ||
2 | 2 | ||
+ | |||
+ | HTB.Hk: | ||
+ | Hk | ||
+ | |||
+ | HTB.ReciprocalCell: | ||
+ | { { 3.6275987284684 , -2.0943951023932 , 0 } , | ||
+ | { 0 , 4.1887902047864 , 0 } , | ||
+ | { 0 , 0 , 6.2831853071796 } } | ||
HTB.Name: | HTB.Name: | ||
dichalcogenide tight binding (with spin) | dichalcogenide tight binding (with spin) | ||
Line 150: | Line 178: | ||
{ { p , | { { p , | ||
{ ^{dn} , ^{up} } } } } } | { ^{dn} , ^{up} } } } } } | ||
+ | |||
+ | HTB.NAtoms: | ||
+ | 2 | ||
HTB.Hopping: | HTB.Hopping: | ||
Line 159: | Line 190: | ||
HTB.NF: | HTB.NF: | ||
4 | 4 | ||
+ | |||
+ | HTB.Hk: | ||
+ | Hk | ||
+ | |||
+ | HTB.ReciprocalCell: | ||
+ | { { 3.6275987284684 , -2.0943951023932 , 0 } , | ||
+ | { 0 , 4.1887902047864 , 0 } , | ||
+ | { 0 , 0 , 6.2831853071796 } } | ||
</ | </ | ||