10 papers
Optical properties of Ag, Au, and Cu from first principles
Xiao Zhang, Emmanouil Kioupakis
We present a comprehensive framework for investigating the optical response of metals from first principles that combines density functional theory, many-body perturbation theory,…
Thermodynamic and electronic properties of rutile SnGeO alloys from first principles
Yann L. Müller, Alp Umut Kurbay, Xiao Zhang +2
Rutile SnGeO alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principl…
Origin of shallow n-type doping in AlN and Al-rich AlGaN
Yujie Liu, Sieun Chae, Emmanouil Kioupakis
Achieving efficient n-type doping in AlN, a representative ultrawide bandgap (UWBG) semiconductor, remains a longstanding challenge that limits its application in high-power electr…
Cubic BeB: A metastable -type conductive material from first principles
Xiao Zhang, Shashi Mishra, Elena R. Margine +1
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich…
Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials
Yuxuan Wang, Marios Zacharias, Xiao Zhang +4
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon c…
Electron mobility in AlN from first principles
Amanda Wang, Nick Pant, Woncheol Lee +3
Aluminum nitride is a promising ultra-wide band gap semiconductor for optoelectronics and power electronics. However, its practical applications have been limited by challenges wit…