New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds
Abstract
:1. Introduction
2. Methods
3. Experimental Results: Neutron and X-ray Diffraction—Diffuse Scattering
4. Theoretical Results: Microscopic Origin of the Puckering Distortion
5. Discussion
6. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Model 1 Flat Pd/Sb | Model 2 Split Pd/Sb | Model 3 Puckered Pd/Sb | |
---|---|---|---|
LaPdSb | |||
Space group | P63/mmc | P63/mmc | P63mc |
a = b [Å] | 4.6134 (10) | 4.6134 (10) | 4.6134 (10) |
c [Å] | 8.1470 (20) | 8.1470 (20) | 8.1470 (20) |
V [Å3] | 150.17 (6) | 150.17 (6) | 150.17 (6) |
La (x, y, z) | (0, 0, 0) | (0, 0, 0) | (0, 0, 0) * |
U11 = U22[Å2] | 0.0088 (1) | 0.00893 (4) | 0.00898 (2) |
U33 [Å2] | 0.0072 (1) | 0.00767 (4) | 0.00746 (3) |
Pd (x, y, z) | (1/3, 2/3, 3/4) | (1/3, 2/3, 0.7380 (5)) | (1/3, 2/3, 0.7429 (4)) |
U11 = U22[Å2] | 0.0073 (1) | 0.00725 (3) | 0.00822 (3) |
U33 [Å2] | 0.0240 (3) | 0.0170 (1) | 0.01155 (6) |
Sb (x, y, z) | (2/3, 1/3, 3/4) | (2/3, 1/3, 0.7591 (5)) | (2/3, 1/3, 0.76424 (6)) |
U11 = U22[Å2] | 0.0073 (1) ** | 0.00725 (3) ** | 0.00602 (2) |
U33 [Å2] | 0.0240 (3) ** | 0.0170 (1) ** | 0.02594 (2) |
NRefs (I > 3σ/all) Neutron X-ray *** | 9273/2687 1278/314 | 9273/2687 1278/314 | 9273/2687 2359/646 |
R1/wR2 (I > 3σ) | 23.07/64.69 | 8.17/22.05 | 6.49/15.54 |
R1/wR2 (all) | 24.67/64.73 | 9.39/22.45 | 7.81/16.06 |
GooF (I > 3σ/all) | 19.97/17.64 | 5.90/5.30 | 4.23/3.85 |
Model 1 Flat Pd/Sb | Model 2 Split Pd/Sb | Model 3 Puckered Pd/Sb | |
---|---|---|---|
CePdSb | |||
Space group | P63/mmc | P63/mmc | P63mc |
a = b [Å] | 4.6071 (7) | 4.6071 (7) | 4.6071 (7) |
c [Å] | 7.9371 (16) | 7.9371 (16) | 7.9371 (16) |
V [Å3] | 145.90 (4) | 145.90 (4) | 145.90 (4) |
Ce (x, y, z) | (0, 0, 0) | (0, 0, 0) | (0, 0, 0) * |
U11 = U22[Å2] | 0.0098 (4) | 0.0103 (1) | 0.00974 (8) |
U33 [Å2] | 0.0053 (4) | 0.0057 (1) | 0.00687 (8) |
Pd (x, y, z) | (1/3, 2/3, 3/4) | (1/3, 2/3, 0.7400 (2)) | (1/3, 2/3, 0.7166 (1)) |
U11 = U22[Å2] | 0.0069 (3) | 0.00719 (7) | 0.0069 (1) |
U33 [Å2] | 0.060 (1) | 0.01262 (5) | 0.0354 (3) |
Sb (x, y, z) | (2/3, 1/3, 3/4) | (2/3, 1/3, 0.7824 (3)) | (2/3, 1/3, 0.76295 (7)) |
U11 = U22[Å2] | 0.0069 (3) ** | 0.00719 (7) ** | 0.0072 (1) |
U33 [Å2] | 0.060 (1) ** | 0.01262 (5) ** | 0.0117 (1) |
NRefs (I > 3σ/all) | 6216/6 | 6126/6 | 6216/6 |
R1/wR2 (I > 3σ) | 41.90/82.02 | 11.61/28.90 | 8.03/19.11 |
R1/wR2 (all) | 41.91/82.02 | 11.62/28.95 | 8.04/19.18 |
GooF (I > 3σ/all) | 31.47/31.45 | 8.50/8.50 | 5.58/5.59 |
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Gutmann, M.J.; Pascut, G.L.; Katoh, K.; Zimmermann, M.v.; Refson, K.; Adroja, D.T. New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds. Materials 2022, 15, 7678. https://doi.org/10.3390/ma15217678
Gutmann MJ, Pascut GL, Katoh K, Zimmermann Mv, Refson K, Adroja DT. New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds. Materials. 2022; 15(21):7678. https://doi.org/10.3390/ma15217678
Chicago/Turabian StyleGutmann, Matthias Josef, Gheorghe Lucian Pascut, Kenichi Katoh, Martin von Zimmermann, Keith Refson, and Devashibhai Thakarshibhai Adroja. 2022. "New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds" Materials 15, no. 21: 7678. https://doi.org/10.3390/ma15217678