Dimensionality-Driven Evolution of Electronic Structure and Transport Properties in Pressure-Induced Phases of Ca2N Electride

• Published in: JETP letters Vol. 118; no. 9; pp. 651 - 657
• Main Authors: Mazannikova, M. A., Korotin, Dm. M., Anisimov, V. I., Oganov, A. R., Novoselov, D. Y.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01.11.2023; Springer Nature B.V
• Subjects: Anisotropy; Atomic; Atomic states; Biological and Medical Physics; Biophysics; Boltzmann transport equation; Condensed Matter; Electron states; Electronic structure; Electrons; Majority carriers; Mathematical analysis; Molecular; Optical and Plasma Physics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Quantum Information Technology; Seebeck effect; Solid State Physics; Spintronics; Subsystems; Thermal conductivity; Transport properties

We investigate how a change in dimensionality of interstitial electronic states in the Ca 2 N electride influences its electronic structure and transport properties. Employing the Maximally Localized Wannier Functions (MLWF) approach, we successfully describe the interstitial quasi-atomic states (IS...