Á. A. Carrasco Álvarez

arXiv2026

Challenging the $p$-type Paradigm: Intrinsic $n$-type Mobility in Antiferromagnetic Cr$_2$O$_3$

Chromium oxide (Cr$_2$O$_3$) is widely considered a $p$-type transparent conducting oxide despite ongoing debate regarding its intrinsic transport character. Here, we resolve this question by computing phonon-limited electron and hole mobilities using the ab initio Boltzmann transport equation. We find that electron mobility systematically exceeds hole mobility over a wide temperature range, demonstrating that Cr$_2$O$_3$ is intrinsically $n$-type. Analysis of scattering mechanisms reveals that scattering with phonons affects electrons and holes similarly, and that the mobility asymmetry originates from the electronic structure, namely the larger effective mass and multi-valley character of the valence band. The intrinsic $n$-type character, combined with moderate hole mobility, enables bipolar transport and revises the role of Cr$_2$O$_3$ in transparent electronics. Additionally, our results on mobility complement previous studies on defect formation indicating that the commonly observed $p$-type behavior is extrinsic. These insights provide a complete chemical-transport paradigm for Cr$_2$O$_3$, re-evaluating its role in functional transparent electronic and magneto-optoelectronic applications

cond-mat.mtrl-sci↗

arXiv2026

Electron-phonon coupling in magnetic materials using the local spin density approximation

Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena. In numerous applications, the interaction between electrons and lattice vibrations, known as electron-phonon coupling, can be of significant importance. In that regard, we extend the EPW package to be able to interpolate the electron-phonon matrix elements combining perturbation theory and maximally localized Wannier functions. This allows to use dense momentum grids at a reasonable computational cost when computing electron-phonon-related quantities and physical properties. We validate our implementation considering ferromagnetic iron and nickel, where we explore the phonon induced mass enhancement and Eliashberg spectral function finding different importance of each spin channel for both compounds. Furthermore, we evaluate the carrier resistivity at finite temperatures for both systems, considering the role of the magnetic phase in carrier transport. Our findings indicate that in the case of Fe, the primary contributor to resistivity is electron-phonon scattering. In contrast, for Ni, electron-phonon scattering constitutes less than one-third of the resistivity, underscoring a fundamental difference in the transport properties of the two systems.

cond-mat.mtrl-sci↗