Outputs (48)

Structural chirality measurements and computation of handedness in periodic solids (2024)
Journal Article
Gómez-Ortiz, F., Fava, M., McCabe, E. E., Romero, A. H., & Bousquet, E. (2024). Structural chirality measurements and computation of handedness in periodic solids. Physical Review B, 110(17), Article 174112. https://doi.org/10.1103/physrevb.110.174112

We compare the various chirality measures most widely used in the literature to quantify chiral symmetry in extended solids, i.e., the continuous chirality measure and the Hausdorff distance. By studying these functions in an algebraically tractable... Read More about Structural chirality measurements and computation of handedness in periodic solids.

Structural chirality and related properties in the periodic inorganic solids: Review and perspectives (2024)
Journal Article
Bousquet, E., Fava, M., Romestan, Z., Gómez-Ortiz, F., McCabe, . E. E., & Romero, A. H. (in press). Structural chirality and related properties in the periodic inorganic solids: Review and perspectives. Journal of Physics: Condensed Matter,

Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequences. Although these are perhaps most widely recognized within biology,... Read More about Structural chirality and related properties in the periodic inorganic solids: Review and perspectives.

La₂O₂MQ₂ phases: stability and synthetic challenges (2024)
Journal Article
Hebberd, G. R., Mendis, B., Bowen, L., Clark, S. J., & Mccabe, E. E. (2024). La₂O₂MQ₂ phases: stability and synthetic challenges. Solid State Sciences, 157, Article 107719. https://doi.org/10.1016/j.solidstatesciences.2024.107719

Oxychalcogenides containing transition metal or p block cations have potential for thermoelectric, photocatalytic and magnetic applications but the synthetic pathways to these quaternary phases are not fully understood. This presents a challenge to t... Read More about La₂O₂MQ₂ phases: stability and synthetic challenges.

Iron Oxychalcogenides and Their Photocurrent Responses. (2024)
Journal Article
Al Bacha, S., Saitzek, S., Kabbour, H., & McCabe, E. E. (2024). Iron Oxychalcogenides and Their Photocurrent Responses. Inorganic Chemistry, 63(7), 3292 - 3302. https://doi.org/10.1021/acs.inorgchem.3c03672

We report here the results of an experimental investigation of the electronic properties and photocurrent responses of the CaFeO and La O Fe O phases and a computational study of the electronic structure of polar CaFeOSe. We find that both CaFeO (... Read More about Iron Oxychalcogenides and Their Photocurrent Responses..

Low Carrier Effective Masses in Photoactive Sr 2 Sb 2 O 2 Q 3 ( Q = S, Se): The Role of the Lone Pair (2023)
Journal Article
Al Bacha, S., Saitzek, S., Roussel, P., Huvé, M., McCabe, E. E., & Kabbour, H. (2023). Low Carrier Effective Masses in Photoactive Sr 2 Sb 2 O 2 Q 3 ( Q = S, Se): The Role of the Lone Pair. Chemistry of Materials, 35(22), 9528-9541. https://doi.org/10.1021/acs.chemmater.3c01298

The crystal structure, electronic properties, photocatalytic activity, and photocurrent response of a new antimony oxysulfide Sr2Sb2O2S3 and its oxyselenide analogue Sr2Sb2O2Se3 are presented. Both oxychalcogenides contain heteroleptic SbOQ 4 units w... Read More about Low Carrier Effective Masses in Photoactive Sr 2 Sb 2 O 2 Q 3 ( Q = S, Se): The Role of the Lone Pair.

Joint machine learning analysis of muon spectroscopy data from different materials (2022)
Journal Article
Tula, T., Möller, G., Quintanilla, J., Giblin, S., Hillier, A., McCabe, E., Ramos, S., Barker, D., & Gibson, S. (2022). Joint machine learning analysis of muon spectroscopy data from different materials. Journal of Physics: Conference Series, 2164, Article 012018. https://doi.org/10.1088/1742-6596/2164/1/012018

Machine learning (ML) methods have proved to be a very successful tool in physical sciences, especially when applied to experimental data analysis. Artificial intelligence is particularly good at recognizing patterns in high dimensional data, where i... Read More about Joint machine learning analysis of muon spectroscopy data from different materials.

Bi2CoO2F4 – a polar, ferrimagnetic Aurivillius oxide-fluoride (2022)
Journal Article
Scott, E. A., Mitoudi Vagourdei, E., Johnsson, M., Cascos, V., John, F., Pickup, D., Chadwick, A. V., Djani, H., Bousquet, E., Zhang, W., Halasyamani, P. S., & McCabe, E. (2022). Bi2CoO2F4 – a polar, ferrimagnetic Aurivillius oxide-fluoride. Chemistry of Materials, 34(21), 9775-9785. https://doi.org/10.1021/acs.chemmater.2c02745

Aurivillius oxides have been a research focus due to their ferroelectric properties, but by replacing oxide ions by fluoride, divalent magnetic cations can be introduced, giving Bi2MO2F4 (M = Fe, Co, and Ni). Our combined experimental and computation... Read More about Bi2CoO2F4 – a polar, ferrimagnetic Aurivillius oxide-fluoride.

Photocatalytic and Photocurrent Responses to Visible Light of the Lone-Pair-Based Oxysulfide Sr6Cd2Sb6S10O7 (2022)
Journal Article
Al Bacha, S., Saitzek, S., McCabe, E. E., & Kabbour, H. (2022). Photocatalytic and Photocurrent Responses to Visible Light of the Lone-Pair-Based Oxysulfide Sr6Cd2Sb6S10O7. Inorganic Chemistry, 61(46), 18611-18621. https://doi.org/10.1021/acs.inorgchem.2c03040

We present a combined experimental and computational study on the recently reported oxysulfide Sr6Cd2Sb6S10O7. Our spectroscopy and photoelectrochemical measurements and tests for photocatalytic activity indicate the potential of Sr6Cd2Sb6S10O7 for p... Read More about Photocatalytic and Photocurrent Responses to Visible Light of the Lone-Pair-Based Oxysulfide Sr6Cd2Sb6S10O7.

Fe3-xInSnxO6 (x = 0, 0.25, 0.5): A family of corundum derivatives with Sn-induced polarization and above room temperature antiferromagnetic ordering (2022)
Journal Article
Frank, C. E., McCabe, E. E., Orlandi, F., Manuel, P., Tan, X., Deng, Z., Jin, C., Croft, M., Emge, T., Yu, S., Wang, H., Gopalan, V., Lapidus, S., Wu, M., Li, M.-R., Gross, J., Burger, P., Mielewczyk-Gryń, A., Klimczuk, T., Xie, W., …Greenblatt, M. (2022). Fe3-xInSnxO6 (x = 0, 0.25, 0.5): A family of corundum derivatives with Sn-induced polarization and above room temperature antiferromagnetic ordering. Chemistry of Materials, 34(11), 5020-5029. https://doi.org/10.1021/acs.chemmater.2c00312

Three new double corundum derived compounds, Fe3-xInSnxO6, (x = 0. 0.25, 0.5) were synthesized at high pressure and temperature (6 GPa, 1400-1450 C) All the compounds order antiferromagnetically well above room temperature, TN = 608 K, 532K, and 432... Read More about Fe3-xInSnxO6 (x = 0, 0.25, 0.5): A family of corundum derivatives with Sn-induced polarization and above room temperature antiferromagnetic ordering.

Structural Diversity of Rare-Earth Oxychalcogenides (2022)
Journal Article
Orr, M., Hebberd, G. R., McCabe, E. E., & Macaluso, R. T. (2022). Structural Diversity of Rare-Earth Oxychalcogenides. ACS Omega, 7(10), 8209-8218. https://doi.org/10.1021/acsomega.2c00186

Mixed-anion systems have garnered much attention in the past decade with attractive properties for diverse applications such as energy conversion, electronics, and catalysis. The discovery of new materials through mixed-cation and single-anion system... Read More about Structural Diversity of Rare-Earth Oxychalcogenides.