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Distortion induced magnetic phase transition in cubic BaFeO 3 (2016)
Journal Article
Rahman, G., Morbec, J. M., Ferradás, R., García-Suárez, V. M., & English, N. J. (2016). Distortion induced magnetic phase transition in cubic BaFeO 3. Journal of Magnetism and Magnetic Materials, 401, 1097-1105. https://doi.org/10.1016/j.jmmm.2015.11.002

The electronic and magnetic structures of cubic BaFeO3 (BFO) in the ferromagnetic (FM) and antiferromagnetic (AFM) states are studied using density functional theory (DFT) with the local spin density approximation (LSDA) and the generalized gradient... Read More about Distortion induced magnetic phase transition in cubic BaFeO 3.

Charge transport properties of bulk Ta3N5 from first principles (2016)
Journal Article
Morbec, J. M., & Galli, G. (2016). Charge transport properties of bulk Ta3N5 from first principles. Physical Review B, https://doi.org/10.1103/PhysRevB.93.035201

Tantalum nitride is considered a promising material for photoelectrochemical water splitting, however, its charge transport properties remain poorly understood. We investigated polaronic and band transport in Ta3N5 using first-principles calculatio... Read More about Charge transport properties of bulk Ta3N5 from first principles.