Professora Angela Klautau

@article{10.1088/2515-7655/ad39dc,

title = {Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study},

author = {Osmar M Sousa and Lucy V C Assali and Milan V Lalic and C Moyses Araujo and Olle Eriksson and Helena M Petrilli and Angela B. Klautau},

url = {http://iopscience.iop.org/article/10.1088/2515-7655/ad39dc},

doi = {10.1088/2515-7655/ad39dc},

year  = {2024},

date = {2024-04-03},

urldate = {2024-04-03},

journal = {Journal of Physics: Energy},

abstract = {Zinc-ion batteries (ZIB) employing aqueous electrolytes have emerged as viable successors to the widely used lithium-ion batteries (LIBs), attributed to their cost-effectiveness, environmental friendliness, and intrinsic safety features. Despite these advantages, the performance of ZIBs is significantly hindered by the scarcity of suitable cathode materials, positioning manganese zinc oxide (ZnMn2O4) as a potential solution. In this study, we describe the ZnMn2O4 (ZMO) compound focusing on its properties variations during Zn extraction and potential battery applications. For the sake of comparison, we also analyze the same properties of the LiMn2O4 in its tetragonal phase (TLMO), for the first time, motivated by a recent discovery that the substitution of Zn ions by Li in ZMO forms isostructural TLMO compound at room temperature. The study was conducted within the density functional theory (DFT) framework, where the structural, electronic, magnetic, electrochemical, and spectroscopic properties of ZMO and TLMO are investigated under various conditions. Although both systems crystallize in tetragonal structures, they demonstrate distinct electronic and magnetic properties due todifferent oxidation states of the Mn. The TLMO exhibits a narrower band gap compared to ZMO, indicating enhanced electrical conductivity. In addition, TLMO presented a lower diffusion energy barrier than ZMO, indicating better ionic conductivity. To evaluate the potential application of these materials in battery technologies, we further explored their volume changes during charging/discharging cycles, simulating Zn or Li ions extraction. TLMO underwent a significant volume contraction of 5.8% upon complete Li removal, while ZMO experienced a more pronounced contraction of 12.5% with full Zn removal. By adjusting ion extraction levels, it is possible to reduce these contractions, thereby approaching more viable battery applications. Furthermore, spectroscopy results provide insights into the electronic transitions and validate the computational findings, consolidating our understanding of the intrinsic properties of ZMO and TLMO.
},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.nanolett.3c00428,

title = {Correlation of Interface Interdiffusion and Skyrmionic Phases},

author = {Pamela C. Carvalho and Ivan P. Miranda and Jeovani Brandão and Anders Bergman and Júlio C. Cezar and Angela B. Klautau and Helena M. Petrilli},

url = {https://doi.org/10.1021/acs.nanolett.3c00428},

doi = {10.1021/acs.nanolett.3c00428},

year  = {2023},

date = {2023-01-01},

journal = {Nano Letters},

volume = {23},

number = {11},

pages = {4854-4861},

abstract = {Magnetic skyrmions are prime candidates for the next generation of spintronic devices. Skyrmions and other topological magnetic structures are known to be stabilized by the Dzyaloshinskii-Moriya interaction (DMI) that occurs when the inversion symmetry is broken in thin films. Here, we show by first-principles calculations and atomistic spin dynamics simulations that metastable skyrmionic states can also be found in nominally symmetric multilayered systems. We demonstrate that this is correlated with the large enhancement of the DMI strength due to the presence of local defects. In particular, we find that metastable skyrmions can occur in Pd/Co/Pd multilayers without external magnetic fields and can be stable even near room temperature conditions. Our theoretical findings corroborate with magnetic force microscopy images and X-ray magnetic circular dichroism measurements and highlight the possibility of tuning the intensity of DMI by using interdiffusion at thin film interfaces.},

note = {PMID: 37235539},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{SOUSA2023111198,

title = {Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study},

author = {O. M. Sousa and F. Sorgenfrei and L. V. C. Assali and M. V. Lalic and Angela B. Klautau and P. Thunström and C. M. Araujo and O. Eriksson and H. M. Petrilli},

url = {https://www.sciencedirect.com/science/article/pii/S0022369722006151},

doi = {https://doi.org/10.1016/j.jpcs.2022.111198},

issn = {0022-3697},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Journal of Physics and Chemistry of Solids},

volume = {175},

pages = {111198},

abstract = {LiMn2O4 is a battery cathode material with desirable properties such as low cost, low toxicity, high natural abundance of Mn, and environmental compatibility. By means of first-principles calculations, we study the structural, magnetic, and electronic properties of LiMn2O4 under ambient conditions and high hydrostatic pressures (until 20 GPa). We obtain two oxidation states for Mn, even using a cubic structure, which differ in all analyzed properties: structural, electronic, and magnetic. At P > 0, such properties were found to display a standard behavior decreasing smoothly and linearly with pressure. Furthermore, the enthalpy of cubic and orthorhombic structures under low and high-pressure conditions were examined, showing that no cubic to orthorhombic phase transition exists in all the investigated pressure range, nor is a magnetic cubic to a non-magnetic cubic phase transition possible.},

keywords = {Cathode materials, Electronic structure, LiMnO under pressure},

pubstate = {published},

tppubtype = {article}

}