Structural, electronic, magnetic and mechanical properties of three LaMnO3 phases: Theoretical investigations

Koriba, Imane; Lagoun, Brahim; Guibadj, Abdenacer; Belhadj, Soraya; Ameur, Anfel; Cheriet, Abderrahmane

doi:10.1016/j.cocom.2021.e00592

Cited by 18 publications

(12 citation statements)

References 64 publications

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“…[36] For LaMnO 3 , we have obtained bulk modulus of 174 GPa, which is in an excellent agreement with recent theoretical results of 177 GPa. [35] Although not the main part of our study, good agreement with previous research for all studied compounds is encouraging.…”

Section: Resultssupporting

confidence: 88%

“…This differs from previously reported calculated values of 178 and 185 GPa, [46] however our result is in line with more recent studies that report values of 120 GPa [36] . For LaMnO 3 , we have obtained bulk modulus of 174 GPa, which is in an excellent agreement with recent theoretical results of 177 GPa [35] . Although not the main part of our study, good agreement with previous research for all studied compounds is encouraging.…”

Section: Resultssupporting

confidence: 84%

“…From our calculations, CaMnO 3 has an indirect band gap of 1.2 eV, which is matched with experimental results. [22] Other theoretical [28] 5.279 7.448 5.264 -Exp [29] 5.449 9.085 -Exp [22] ---1.1-1.2 Exp [30] 5.454 9.092 -Theo [27] 5.330 7.487 5.282 0.70 Exp [31] 5.450 9.080 -Theo [27] 5.456 [32] 5.537 7.693 5.747 1.1-1.9 Exp [33] 5.637 9.224 -Theo [34] 5.585 7.760 5.874 1.43 Exp [29] 5.645 9.264 -Theo [35] 5.530 7.670 5.720 1.16 Theo [27] 5.694 9.283 1.64 Theo [36] 5.594 9.119 1.2-1.7…”

Section: Resultsmentioning

confidence: 99%

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Potential of AMnO₃ (A=Ca, Sr, Ba, La) as Active Layer in Inorganic Perovskite Solar Cells

et al. 2023

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Inorganic perovskite CaMnO 3 ${{}_{3}}$ was proposed as a substitution for the TiO 2 ${{}_{2}}$ anatase in electron transport layers of solar cells containing the hybrid perovskite CH 3 ${{}_{3}}$ NH 3 ${{}_{3}}$ PbI 3 ${{}_{3}}$ based on increased mobility of electrons and better optical matching. Due to a suitable band gap concerning the absorption of sunlight, we investigate the potential of CaMnO 3 ${{}_{3}}$ and similar manganite perovskites, where Ca is replaced by either Sr, Ba or La, as an absorber layer in inorganic perovskite solar cells. In this study, we have used optical measurements on the synthesized AMnO 3 ${{}_{3}}$ (A=Ca, Sr, Ba, La) samples to aid density functional theory calculations (DFT) in order to accurately simulate the electronic and optical properties of AMnO 3 ${{}_{3}}$ compounds and gauge their potential for the role of absorber layer. Both experimental measurements and theoretical calculations show suitable band gap of 1.1‐1.5 eV, depending on the compound, and absorption coefficients of the order of 105 ${{10}^{5}}$ cm -1 ${{}^{-1}}$ in the visible part of the spectrum.

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Section: Resultssupporting

confidence: 88%

Section: Resultssupporting

confidence: 84%

Section: Resultsmentioning

confidence: 99%

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Potential of AMnO₃ (A=Ca, Sr, Ba, La) as Active Layer in Inorganic Perovskite Solar Cells

et al. 2023

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“…The results from the DFT calculations using the GGA–PBEsol module show evidence of the structural stability that is consistent with other computed data of cubic and rhombohedral lanthanum manganite [ 50 , 51 ]. Additionally, from the decrease in the unit cell volume observed at a higher energy cut-off (eV) for the LaMnO 3 R

c symmetry, we can attribute this change to an increase in crystallite size, as also observed in our experimental data [ 52 , 53 ].…”

Section: Resultssupporting

confidence: 87%

Phase Transition of High-Surface-Area Glycol–Thermal Synthesized Lanthanum Manganite

et al. 2023

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Cubic and rhombohedral phases of lanthanum manganite were synthesized in a high-pressure reactor. A mixture of La and Mn nitrates with ethylene glycol at a synthesis temperature of 200 °C and a calcination temperature of up to 1000 °C, resulted in a single-phase perovskite, LaMnO3 validated using X-ray diffraction. Significant changes in unit cell volumes from 58 to 353 Å3 were observed associated with structural transformation from the cubic to the rhombohedral phase. This was confirmed using structure calculations and resistivity measurements. Transmission electron microscopy analyses showed small particle sizes of approximately 19, 39, 45, and 90 nm (depending on calcination temperature), no agglomeration, and good crystallinity. The particle characteristics, high purity, and high surface area (up to 33.1 m2/g) of the material owed to the inherent PAAR reactor pressure, are suitable for important technological applications, that include the synthesis of perovskite oxides. Characteristics of the synthesized LaMnO3 at different calcination temperatures are compared, and first-principles calculations suggest a geometric optimization of the cubic and rhombohedral perovskite structures.

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“…La sustitución de algunos de los cationes de la manganita ocasiona distorsión en la red cristalina debido a una diferencia de radios iónicos entre el catión de la original y el dopante, promoviendo modificaciones en sus propiedades, principalmente las magnéticas (Georgalas et al, 2020). Al sustituir con un catión divalente en posiciones de La 3+ , se genera una descompensación de cargas que ocasiona un estado de espín polarizado debido a que los iones Mn 3+ se reducen a especies Mn 4+ , este estado es la base del fenómeno que controla las propiedades de magneto-transporte, debido a esto, las manganitas se comportan como un semi metal (Koriba et al, 2021). Una consecuencia de la formación de Mn 4+ , es que fomentan las interacciones de doble intercambio (la transferencia de carga eléctrica entre los iones Mn 3+ y Mn 4+ a través de los aniones de oxígeno, resultando en la aparición de ferromagnetismo y conductividad metálica), lo que a su vez provoca una disminución en la resistividad de la manganita (Tovstolytkin et al, 2010).…”

Section: Introductionunclassified

Efecto del molibdeno sobre las propiedades eléctricas de la LaMnO3

Aguirre-Espinosa

Bolarín-Miró²,

Jesús³

et al. 2022

ICBI

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En este trabajo se realizó el estudio del efecto del dopaje con molibdeno (Mo) en la manganita de lantano, LaMnO3, con la finalidad de proponer posibles aplicaciones acorde a sus propiedades eléctricas, en un rango de composiciones desde 0.0 hasta 0.20 mol. de Mo6+ con ∆x=0.05. Las manganitas se obtuvieron a partir de óxidos metálicos de alta pureza mediante molienda de alta energía asistida con tratamiento térmico a 1100 °C. Los resultados obtenidos mediante DRX muestran la transformación de la fase romboédrica a cúbica de la LaMnO3 al dopar con 0.05 mol de Mo. Adicionalmente, se identificó la formación de La2Mo2O9 como fase secundaria. Por otro lado, se evaluó el efecto del dopaje sobre la conductividad eléctrica, la cual, disminuye con el aumento en la concentración del dopante. Así mismo, al incrementar la temperatura al analizar el comportamiento eléctrico en un rango de 25 °C hasta 500 °C, en todas las muestras la conductividad eléctrica aumenta, haciendo a estos materiales candidatos para termistores y cátodos celdas de óxido sólido.

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Structural, electronic, magnetic and mechanical properties of three LaMnO3 phases: Theoretical investigations

Cited by 18 publications

References 64 publications

Potential of AMnO₃ (A=Ca, Sr, Ba, La) as Active Layer in Inorganic Perovskite Solar Cells

Potential of AMnO₃ (A=Ca, Sr, Ba, La) as Active Layer in Inorganic Perovskite Solar Cells

Phase Transition of High-Surface-Area Glycol–Thermal Synthesized Lanthanum Manganite

Efecto del molibdeno sobre las propiedades eléctricas de la LaMnO3

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Structural, electronic, magnetic and mechanical properties of three LaMnO3 phases: Theoretical investigations

Cited by 18 publications

References 64 publications

Potential of AMnO3 (A=Ca, Sr, Ba, La) as Active Layer in Inorganic Perovskite Solar Cells

Potential of AMnO3 (A=Ca, Sr, Ba, La) as Active Layer in Inorganic Perovskite Solar Cells

Phase Transition of High-Surface-Area Glycol–Thermal Synthesized Lanthanum Manganite

Efecto del molibdeno sobre las propiedades eléctricas de la LaMnO3

Contact Info

Product

Resources

About

Potential of AMnO₃ (A=Ca, Sr, Ba, La) as Active Layer in Inorganic Perovskite Solar Cells

Potential of AMnO₃ (A=Ca, Sr, Ba, La) as Active Layer in Inorganic Perovskite Solar Cells