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Add Br-containing SKF parameters for lead bromide perovskites #2

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4 changes: 4 additions & 0 deletions CHANGELOG.md
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# Changelog

## perov-1-1

Added Br-containing SKF parameters for lead bromide perovskites. The public set includes H, C, N, F, S, Cs, Br, I, and Pb.

## perov-1-0

First public release under CC-BY-SA license
32 changes: 28 additions & 4 deletions README
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Expand Up @@ -8,6 +8,9 @@ Parametrization for metal halide perovskites
(c) 2024, Junke Jiang, INSA Rennes
[extension with I, Cs, Pb, recalculating all tables for consistency]

(c) 2026, Junke Jiang, INSA Rennes
[extension with Br; F retained from pbc-0-3 and S from mio-1-1]

All rights reserved

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
Expand All @@ -30,6 +33,9 @@ halide perovskites. The parameters of H, C, and N may slightly deviate from mio-
We refer to the detailed documentation in the Slater-Koster files for further
information. The compression radii of Cs have been taken from Ref.[JCTC13], the
power of the confinement potential, however, is slightly different.
The public set contains H, C, N, F, S, Cs, Br, I, and Pb.
For perov-1-1, H, C, N, Cs, Pb, and I parameters are retained from
perov-1-0, S parameters from mio-1-1, and F parameters from pbc-0-3.

Note: This set assumes that you use shell-resolved SCC in DFTB. In case you use
the DFTB+ code, you can achieve it by setting `OrbitalResolvedSCC = Yes`.
Expand All @@ -40,6 +46,9 @@ Maximal angular momenta
H: s
C: p
N: p
F: p
S: d
Br: p
I: p
Cs: s
Pb: p
Expand All @@ -60,8 +69,18 @@ C:
N:
-0.03318 -0.02755
-0.02755 -0.02545
F:
-0.03698 -0.03124
-0.03124 -0.02990
S:
-0.02137 -0.01699 -0.01699
-0.01699 -0.01549 -0.01549
-0.01699 -0.01549 -0.01549
Cs:
-0.00949
Br:
-0.01839 -0.01435
-0.01435 -0.01376
I:
-0.01445 -0.01132
-0.01132 -0.01145
Expand All @@ -79,19 +98,24 @@ NOTABENE: NO REPULSIVE potential is provided; there is a dummy spline only.

Relevant publications
=====================
[JCP26] J. Jiang et al., J. Chem. Phys. (2026), in peer review.

[PRMat25] J. Jiang et al., Phys. Rev. Materials 9, 023803 (2025).

[JCTC13] M. Wahiduzzaman et al., J. Chem. Theory Comput. 9, 9, 4006 (2013).

[SurfSci06] C. Koehler et al., Surf. Sci., 600, 453, (2006).

[PRB98] M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk,
Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998).


Required references
===================

H,C,N - H,C,N: [PRMat25,PRB98]
H,C,N,I,Cs,Pb - I: [PRMat25]
H,C,N,I,Cs,Pb - Cs: [PRMat25,JCTC13]
H,C,N,I,Cs,Pb - Pb: [PRMat25]
H,C,N,S - H,C,N,S: [PRMat25,JCP26,PRB98]
H,C,N,F,S,Cs,Br,I,Pb - F: [SurfSci06]
H,C,N,F,S,Cs,Br,I,Pb - Br: [JCP26]
H,C,N,F,S,Cs,Br,I,Pb - I: [PRMat25]
H,C,N,F,S,Cs,Br,I,Pb - Cs: [PRMat25,JCTC13]
H,C,N,F,S,Cs,Br,I,Pb - Pb: [PRMat25]
2 changes: 1 addition & 1 deletion RELEASE.md
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# Parameter set perov-1-0
# Parameter set perov-1-1

Density Functional Tight Binding (DFTB) parameter set describing the electronic structure of certain perovskite systems.

Expand Down
142 changes: 142 additions & 0 deletions extras/skdef.hsd
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Expand Up @@ -99,6 +99,52 @@ AtomParameters {
}
}

F {
AtomConfig {
AtomicNumber = 9
Mass = 19.00
Occupations {
1S = 1.0 1.0
2S = 1.0 1.0
2P = 3.0 2.0
}
ValenceShells = 2s 2p
Relativistics = None
}
DftbAtom {
ShellResolved = No
DensityCompression = PowerCompression{ Power = 2; Radius = 9.0 }
WaveCompressions = SingleAtomCompressions {
S = PowerCompression { Power = 2; Radius = 2.5 }
P = PowerCompression { Power = 2; Radius = 2.5 }
}
}
}

S {
AtomConfig {
AtomicNumber = 16
Mass = 32.065
Occupations {
$OCCUPATIONS_Ne
3S = 1.0 1.0
3P = 2.0 2.0
3D = 0.0 0.0
}
ValenceShells = 3s 3p 3d
Relativistics = None
}
DftbAtom {
ShellResolved = No
DensityCompression = PowerCompression{ Power = 2; Radius = 9.0 }
WaveCompressions = SingleAtomCompressions {
S = PowerCompression { Power = 2; Radius = 3.8 }
P = PowerCompression { Power = 2; Radius = 3.8 }
D = PowerCompression { Power = 2; Radius = 4.4 }
}
}
}

Cs {
AtomConfig {
AtomicNumber = 55
Expand All @@ -121,6 +167,30 @@ AtomParameters {
}
}

Br {
AtomConfig {
AtomicNumber = 35
Mass = 79.90
Occupations {
$OCCUPATIONS_Ar
4S = 1.0 1.0
4P = 3.0 2.0
3D = 5.0 5.0
}
ValenceShells = 4s 4p
Relativistics = Zora
}
DftbAtom {
ShellResolved = Yes
DensityCompression = PowerCompression{ Power = 2; Radius = 7.1272 }
WaveCompressions = SingleAtomCompressions {
S = PowerCompression { Power = 2; Radius = 7.5510 }
P = PowerCompression { Power = 2; Radius = 7.5510 }
D = PowerCompression { Power = 2; Radius = 7.5510 }
}
}
}

I {
AtomConfig {
AtomicNumber = 53
Expand Down Expand Up @@ -221,6 +291,36 @@ OnecenterParameters {
}
}

F {
$StandardDeltaFilling
Calculator = SlaterAtom {
Exponents {
S = 0.5 1.03 2.17 4.37 9.0
P = 0.5 1.03 2.17 4.37 9.0
}
MaxPowers {
S = 3
P = 3
}
}
}

S {
$StandardDeltaFilling
Calculator = SlaterAtom {
Exponents {
S = 0.5 1.19 2.83 6.73 16.0
P = 0.5 1.19 2.83 6.73 16.0
D = 0.5 1.19 2.83 6.73 16.0
}
MaxPowers {
S = 3
P = 3
D = 3
}
}
}

Cs {
$StandardDeltaFilling
Calculator = SlaterAtom {
Expand All @@ -239,6 +339,24 @@ OnecenterParameters {
}
}

Br {
$StandardDeltaFilling
Calculator = SlaterAtom {
MaxSCFIterations = 300
SCFTolerance = 1e-08
Exponents {
S = 0.50 1.45 4.18 12.10 35.0
P = 0.50 1.45 4.18 12.10 35.0
D = 0.50 1.45 4.18 12.10 35.0
}
MaxPowers {
S = 2
P = 2
D = 2
}
}
}

I {
$StandardDeltaFilling
Calculator = SlaterAtom {
Expand Down Expand Up @@ -307,23 +425,47 @@ TwoCenterParameters {
H-H { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
H-C { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
H-N { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
H-F { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
H-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
H-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
H-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
H-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
H-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
C-C { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
C-N { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
C-F { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
C-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
C-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
C-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
C-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
C-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
N-N { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
N-F { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
N-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
N-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
N-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
N-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
N-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
F-F { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
F-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
F-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
F-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
F-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
F-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
S-S { Grid = $EqGridCutoff10; Calculator = $SkTwocnt_300_150 }
S-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
S-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
S-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
S-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
I-I { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
I-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
I-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
I-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
Pb-Pb { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
Pb-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
Pb-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
Cs-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
Cs-Cs { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }
Br-Br { Grid = $EqGrid; Calculator = $SkTwocnt_400_200 }

}
18 changes: 17 additions & 1 deletion extras/spinw.txt
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Expand Up @@ -18,9 +18,26 @@ N:

-0.02755 -0.02545

F:
-0.03698 -0.03124

-0.03124 -0.02990

S:
-0.02137 -0.01699 -0.01699

-0.01699 -0.01549 -0.01549

-0.01699 -0.01549 -0.01549

Cs:
-0.00949

Br:
-0.01839 -0.01435

-0.01435 -0.01376

I:
-0.01445 -0.01132

Expand All @@ -30,4 +47,3 @@ Pb:
-0.01335 -0.00932

-0.00932 -0.01097

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