Electron Mobilities in SrTiO$_3$ and KTaO$_3$: Role of Phonon Anharmonicity, Mass Renormalization and Disorder

التفاصيل البيبلوغرافية
العنوان: Electron Mobilities in SrTiO$_3$ and KTaO$_3$: Role of Phonon Anharmonicity, Mass Renormalization and Disorder
المؤلفون: Ranalli, Luigi, Verdi, Carla, Zacharias, Marios, Evens, Jacky, Giustino, Feliciano, Franchini, Cesare
سنة النشر: 2024
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consistency with experimental electron mobility data for bulk KTaO$_3$ and SrTiO$_3$ above 150 K by refining the Boltzmann transport equations. This refinement includes incorporating temperature-dependent anharmonic phonon eigenfrequencies and eigenmodes into the electron-phonon interaction tensor, while maintaining the derivatives of the Kohn-Sham potential as computed in density functional perturbation theory. Using efficient machine-learned force fields and the stochastic self-consistent harmonic approximation, we accurately compute the dynamical matrices. At room temperature, the calculated mobility for SrTiO$_3$ exceeds experimental values by an order of magnitude, whereas the overestimation for KTaO$_3$ is way less pronounced. This discrepancy is explained through the more significant electron mass renormalization near the conduction band bottom due to anharmonic electron-phonon coupling and the presence of local disorder in SrTiO$_3$.
نوع الوثيقة: Working Paper
URL الوصول: http://arxiv.org/abs/2407.18771
رقم الأكسشن: edsarx.2407.18771
قاعدة البيانات: arXiv