The website offers Wannier interpolated bands for a wide variety of systems, as listed below.
These bands are calculated using
the Closest Wannier Function (CWF) method,
which is implemented in OpenMX.
We also provide the corresponding input files used for these OpenMX calculations.
You can reproduce these results using OpenMX Ver. 4.0 or newer versions.
Wannier interpolated bands (red circles) of silicon in the diamond structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) kBT=0.01 and (b) 3.0 eV in the window function.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 13 × 13 × 13.
The experimental lattice constant of 5.43 Å was used.
The values of the distance measure function per CWF are 0.571 and 0.444 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Four CWFs for the case (b): isovalues of ± 0.04 (orange:0.04, blue:-0.04)
TB matrix elements t (eV) as a function of distance
Diamond
Wannier interpolated bands (red circles) of diamond,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) kBT=0.01 and (b) 3.0 eV in the window function.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 11 × 11 × 11.
The experimental lattice constant of 3.56 Å was used.
The values of the distance measure function per CWF are 0.616 and 0.538 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Four CWFs for the case (b): isovalues of ± 0.04 (orange:0.04, blue:-0.04)
TB matrix elements t (eV) as a function of distance
GaAs
Wannier interpolated bands (red circles) of GaAs,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) Ga-4s, 4p, As-4s, and 4p orbitals as the guiding functions, and
(b) Ga-4s, 4p, and As-4p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 13 × 13 × 13.
The experimental lattice constant of 5.65 Å was used.
The values of the distance measure function per CWF are 0.463 and 0.580 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Seven CWFs for the case (b): isovalues of ± 0.04 (orange:0.04, blue:-0.04).
The first four and the last three are CWFs on Ga and As sites, respectively.
TB matrix elements t (eV) as a function of distance
NaCl
Wannier interpolated bands (red circles) of NaCl in the rock salt structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
Na-4s and Cl-3p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 25 × 25 × 25.
The experimental lattice constant of 4.05 Å was used.
The value of the distance measure function per CWF is 0.176.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Four CWFs: isovalues of ± 0.04 (orange:0.04, blue:-0.04).
The first and the last three are CWFs on Na and Cl atoms, respectively.
TB matrix elements t (eV) as a function of distance
FCC Cu
Wannier interpolated bands (red circles) of copper in the FCC structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) 3d orbitals and (b) 3d-, 4s-, 4p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 21 × 21 × 21.
The experimental lattice constant of 3.61 Å was used.
The values of the distance measure function per CWF are 0.081 and 0.211 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Five CWFs for the case (a): isovalues of ± 0.04 (orange:0.04, blue:-0.04)
TB matrix elements t (eV) as a function of distance
FCC Al
Wannier interpolated bands (red circles) of aluminum in the FCC structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
3s and 3p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 21 × 21 × 21.
The experimental lattice constant of 4.05 Å was used.
The value of the distance measure function per CWF is 0.566.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Four CWFs: isovalues of ± 0.04 (orange:0.04, blue:-0.04)
TB matrix elements t (eV) as a function of distance
BCC Li
Wannier interpolated bands (red circles) of lithium in the BCC structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) 2s orbital and (b) 2s, 2p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 21 × 21 × 21.
The experimental lattice constant of 3.491 Å was used.
The values of the distance measure function per CWF are 0.430 and 0.788 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Four CWFs for the case (b): isovalues of ± 0.04 (orange:0.04, blue:-0.04)
TB matrix elements t (eV) as a function of distance
BCC Fe
Wannier interpolated bands (red circles) of iron in the BCC structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) 3d orbitals and (b) 3d, 4s, 4p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 21 × 21 × 21.
The experimental lattice constant of 2.87 Å was used.
The values of the distance measure function per CWF are 0.041 and 0.518 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Five CWFs for the up-spin states in the case (a): isovalues of ± 0.04 (orange:0.04, blue:-0.04)
TB matrix elements t (eV) as a function of distance
NiO
Wannier interpolated bands (red circles) of antiferromagnetic NiO in the rock salt structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) Ni-3d and O-2p orbitals and (b) Ni-3d, 4s and O-2p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 11 × 11 × 11.
The experimental lattice constant of 4.18 Å was used.
The values of the distance measure function per CWF are 0.008 and 0.214 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Eight CWFs for the up-spin states in the case (a): isovalues of ± 0.04 (orange:0.04, blue:-0.04).
The first five and the last three are CWFs on Ni and O sites, respectively.
TB matrix elements t (eV) as a function of distance
Diamond (100) surface
Wannier interpolated bands (red circles) of diamond (100) surface,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
2s- and 2p-hybrid orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 9 × 15 × 1.
The one side in the structure was fully optimized, while the other side was fixed during the optimization.
The value of the distance measure function per CWF is 0.956.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Four CWFs: isovalues of ± 0.05 (orange:0.05, blue:-0.05)
TB matrix elements t (eV) as a function of distance
2H-MoS2
Wannier interpolated bands, red lines in (a) and red circles in (b), of 2H-MoS2,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) Mo-4s, 4p, 4d, 5s, S-3s and 3p orbitals,
and (b) Mo-4d, 5s, S-3p orbitals, as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 11 × 11 × 3.
An experimental crystal structure was used
(Ref.: ICSD 49801).
The values of the distance measure function per CWF are 0.237 and 0.324 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Nine CWFs for the case (b): isovalues of ± 0.04 (orange:0.04, blue:-0.04).
The first six and the last three are CWFs on Mo and S sites, respectively.
TB matrix elements t (eV) as a function of distance
Rb3C60
Wannier interpolated bands, red lines in (a) and red circles in (b), of Rb3C60,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) valence atomic orbitals and (b) the 121st-123rd embedded MOs for C60 as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 5 × 5 × 5.
An experimental crystal structure was used (Ref.: O. Zhou and D.E. Cox, J. Phys. Chem. Solids 53, 1373 (1992); ICSD 66878),
where the internal coordinates are optimized within GGA-PBE.
The values of the distance measure function per CWF are 0.944 and 0.018 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red lines in (a) and red circles in (b)).
The solid line is the original one directly calculated by the conventional scheme.
Three CWFs for the case (b): isovalues of ± 0.025 (orange:0.025, blue:-0.025)
TB matrix elements t (eV) as a function of distance.
The distance in the case (b) is calculated as that between the centers of the molecules.
TTF-TCNQ
Wannier interpolated bands, red lines in (a) and red circles in (b), of TTF-TCNQ bulk,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) valence atomic orbitals and (b) the 26th embedded MO and the embedded 37th MO for TTF and TCNQ
as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 5 × 19 × 3.
An experimental crystal structure was used
(Ref.: T.J. Kistenmacher, T.E. Phillips, and D.O. Cowan, Acta Cryst. B30, 763 (1974)).
The values of the distance measure function per CWF are 0.441 and 0.022 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red lines in (a) and red circles in (b)).
The solid line is the original one directly calculated by the conventional scheme.
Two CWFs for the case (b): isovalues of ± 0.04 (orange:0.04, blue:-0.04)
TB matrix elements t (eV) as a function of distance.
The distance in the case (b) is calculated as that between the centers of the molecules.
Bi2Se3
Wannier interpolated bands (red circles) of Bi2Se3 (a) without and (b) with the spin-orbit interaction,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 7 × 7 × 7.
An experimental crystal structure was used
(Ref.: S. Nakajima, J. Phys. Chem. Solids 24, 479 (1963)).
The values of the distance measure function per CWF are 0.163 and 0.184 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles).
The solid line is the original ones directly calculated by the conventional scheme.
Twelve CWFs for the case (b): isovalues of ± 0.045, where orange: 0.045 and blue:-0.045 for the α-spin component,
red: 0.045 and green:-0.045 for the β-spin component.
The first and last sixes are CWFs on a Bi and Se sites, respectively.
TB matrix elements t (eV) as a function of distance
L10-FePt
Wannier interpolated bands (red circles) of L10-FePt with the spin direction along (a) the easy axis and (b) the hard axis,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 17 × 17 × 17.
The lattice constants of a=b=5.43 and c=3.7707 Å were used.
The values of the distance measure function per CWF are 0.379 and 0.379 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles).
The solid line is the original ones directly calculated by the conventional scheme.
Eighteen CWFs on the Fe site for the case (a): isovalues of ± 0.04, where orange: 0.04 and blue:-0.04 for the α-spin component,
red: 0.04 and green:-0.04 for the β-spin component.
TB matrix elements t (eV) as a function of distance
BiTeI
Wannier interpolated bands (red circles) of BiTeI with
(a) Bi-5d, 6s, 6p, Te-4d, 5s, 5p, I-5s, 5p orbitals, and
(b) Bi-6p, Te-5p, I-5p orbitals
as the guiding functions,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 17 × 17 × 17.
An experimental crystal structure was used
(Ref., ICSD Coll. Code 74501; K.G. Keramidas, G.P. Voutsas, A.G. Papazoglou, P.I. Rentzeperis,
Zeitschrift fuer Kristallographie 204, 89 (1993)).
The values of the distance measure function per CWF are 0.122 and 0.278 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles).
The solid line is the original ones directly calculated by the conventional scheme.
Eighteen CWFs for the case (b): isovalues of ± 0.04, where orange: 0.04 and blue:-0.04 for the α-spin component,
red: 0.04 and green:-0.04 for the β-spin component.
The first, second, and third rows correspond to CWFs on a Bi, Te, and I sites, respectively.
TB matrix elements t (eV) as a function of distance
Graphene
Wannier interpolated bands (red circles) of graphene,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
C-2s and 2p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 13 × 13 × 1.
The lattice constant of 2.489 Å was used.
The value of the distance measure function per CWF is 0.525.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Four CWFs: isovalues of ± 0.04 (orange:0.04, blue:-0.04).
TB matrix elements t (eV) as a function of distance
β12-Borophene
Wannier interpolated bands (red circles) of β12-borophene,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
B-2s and 2p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 7 × 15 × 1.
The structure was optimized by GGA-PBE.
The value of the distance measure function per CWF is 0.559.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Four CWFs: isovalues of ± 0.08 (orange:0.08, blue:-0.08).
TB matrix elements t (eV) as a function of distance
Poly(ethylene oxide)
Wannier interpolated bands (red circles) of Poly(ethylene oxide) with
(a) H-1s, C-2s, 2p, O-2s, and 2p orbitals, and
(b) 10-13th embedded MOs of each ethylene oxide unit as the guiding functions,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 9 × 1 × 1.
The structure was optimized by GGA-PBE.
The values of the distance measure function per CWF are 0.488 and 0.613 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles).
The solid line is the original ones directly calculated by the conventional scheme.
Two CWFs for the case (b): isovalues of ± 0.04 (orange:0.04, blue:-0.04)
TB matrix elements t (eV) as a function of distance
Benzene molecule
Wannier interpolated bands (red circles) of a benzene molecule with
H-1s, C-2s, and 2p orbitals as the guiding functions,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs.
The CWFs and TB matrix elements as a function of distance are also shown.
The structure was optimized by GGA-PBE.
The value of the distance measure function per CWF is 0.560.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles).
The solid line is the original ones directly calculated by the conventional scheme.
Five CWFs: isovalues of ± 0.08 (orange:0.08, blue:-0.08)
TB matrix elements t (eV) as a function of distance
V4(C6H6)5
Wannier interpolated bands (red circles) of
a V4(C6H6)5 complex,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
H-1s, C-2s, 2p, V-3d, 4s orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The structure was optimized by GGA-PBE.
The value of the distance measure function per CWF is 0.488.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Ten CWFs for the up spin states: isovalues of ± 0.06 (orange:0.06, blue:-0.06).
The first and second rows correspond to CWFs on a carbon atom and vanadium atom, respectively.
TB matrix elements t (eV) as a function of distance
8-zigzag graphene nanoribbon (ZGNR)
Wannier interpolated bands (red circles) of 8-zigzag graphene nanoribbon (8-ZGNR),
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) C-2s and 2p orbitals and (b) the 74th and 75th embedded molecular orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 51 × 1 × 1.
The structure was optimized by LSDA.
The values of the distance measure function per CWF are 0.576 and 0.264 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Two CWFs for the up-spin states in the case (b): isovalues of ± 0.03 (orange:0.03, blue:-0.03)
TB matrix elements t (eV) as a function of distance
Bulk H2O
Wannier interpolated bands (red circles) of bulk H2O in the orthorhombic phase,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) H-1s, O-2s, 2p orbitals and (b) the 2nd to 6th embedded molecular orbitals of each water molecule
as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 15 × 15 × 7.
The structure was optimized by GGA-PBE.
The values of the distance measure function per CWF are 0.370 and 0.409 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Five CWFs for the case (b): isovalues of ± 0.06 (orange:0.06, blue:-0.06)
TB matrix elements t (eV) as a function of distance
Rutile TiO2
Wannier interpolated bands (red circles) of rutile TiO2,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) Ti-3s, 3p, 3d, 4s, O-2s, and 2p orbitals,
and
(b) Ti-3d, 4s, and O-2p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 11 × 11 × 15.
The lattices constants: a=b=4.594 Å and c=2.959 Å were used.
The values of the distance measure function per CWF are 0.286 and 0.403 for (a) and (b), respectively.
The input files are available at
(a) OpenMX input file
and
(b) OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Nine CWFs for the case (b): isovalues of ± 0.04 (orange:0.04, blue:-0.04).
The first and second rows correspond to CWFs on Ti and O sites, respectively.
TB matrix elements t (eV) as a function of distance
YH2
Wannier interpolated bands (red circles) of YH2 in the cubic structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
Y-4d, 5s, and H-1s orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 15 × 15 × 15.
The structure was optimized by GGA-PBE.
The value of the distance measure function per CWF is 0.591.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Seven CWFs: isovalues of ± 0.04 (orange:0.04, blue:-0.04).
The first six and the last one correspond to CWFs on Y and H sites, respectively.
TB matrix elements t (eV) as a function of distance
HfW2
Wannier interpolated bands (red circles) of HfW2 in the cubic structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
Hf-5d, 6s, W-5d, 6s orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 15 × 15 × 15.
The structure was optimized by GGA-PBE.
The value of the distance measure function per CWF is 0.591.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Twelve CWFs: isovalues of ± 0.04 (orange:0.04, blue:-0.04).
The first six and the last six correspond to CWFs on Hf and W sites, respectively.
TB matrix elements t (eV) as a function of distance
NdCo5
Wannier interpolated bands (red circles) of NdCo5 in the CaCu5 structure,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
Nd-5p, 5d, 6s, 6p, Co-3d, 4s, and 4p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 21 × 21 × 31.
An experimental structure was used (ref.; ICSD 198774).
The value of the distance measure function per CWF is 0.399.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Twenty-one CWFs: isovalues of ± 0.06 (orange:0.06, blue:-0.06).
The first, and the second and third rows correspond to CWFs on Co and Nd sites, respectively.
TB matrix elements t (eV) as a function of distance
B(OH)3
Wannier interpolated bands (red circles) of B(OH)3,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
(a) H-1s, B-2s, 2p, O-2s, and 2p orbitals
and
(b) the 7th to 13th embedded molecular orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 9 × 9 × 5.
The structure was optimized by GGA-PBE.
The values of the distance measure function per CWF are 0.401 and 0.183 for (a) and (b), respectively.
The input files are available at
OpenMX input file
and
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Seven CWFs for the case (b): isovalues of ± 0.1 (orange:0.1, blue:-0.1).
TB matrix elements t (eV) as a function of distance
MgB2
Wannier interpolated bands (red circles) of MgB2,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
Mg-3s, B-2s, and 2p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 11 × 11 × 9.
The structure was optimized by GGA-PBE.
The value of the distance measure function per CWF is 0.636.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Five CWFs for the case: isovalues of ± 0.04 (orange:0.04, blue:-0.04).
TB matrix elements t (eV) as a function of distance
NaBF4
Wannier interpolated bands (red circles) of NaBF4,
calculated by the tight-binding (TB) Hamiltonian derived from CWFs with
Na-4s, B-2s, 2p, F-2s, and 2p orbitals as the guiding functions.
The CWFs and TB matrix elements as a function of distance are also shown.
The number of k-points for the Brillouin zone sampling is 11 × 11 × 7.
The structure was optimized by GGA-PBE.
The value of the distance measure function per CWF is 0.381.
The input file is available at
OpenMX input file.
Wannier interpolated bands (red circles). The solid line is the original one directly calculated by the conventional scheme.
Nine CWFs for the case: isovalues of ± 0.04 (orange:0.04, blue:-0.04).
The first, second, and third rows correspond to CWFs on a Na, B, and F sites, respectively.
TB matrix elements t (eV) as a function of distance
3/B-O3H3-band.svg)
3/B-O3H3-CWFs.svg)
3/B-O3H3_Dis_vs_H.png)
