Xiao Zhang

activity

20242026

collaborators

6 papers

cond-mat.mtrl-sci2026

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,…

cond-mat.mtrl-sci2026

Thermodynamic and electronic properties of rutile Sn $_{1 - x}$ Ge $_{x}$ O $_{2}$ alloys from first principles

Yann L. MÃ¼ller, Alp Umut Kurbay, Xiao Zhang +2

Rutile Sn $_{1 - x}$ Ge $_{x}$ O $_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principl…

cond-mat.mtrl-sci2025

Cubic BeB $_{2}$ : A metastable $p$ -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…

cond-mat.mtrl-sci2025

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…

cond-mat.mtrl-sci2025

Ab initio thermal conductivity of Ge $_{x}$ Sn $_{1 - x}$ O $_{2}$ alloys

Xiao Zhang, Emmanouil Kioupakis

Rutile GeO2 is an emerging ultra-wide band gap semiconductor (UWBG) that has demonstrated excellent potential for applications in power electronic devices. Alloys of rutile SnO2, a…

cond-mat.mtrl-sci2024

Electron mobility of SnO2 from first principles

Amanda Wang, Kyle Bushick, Nick Pant +6

The transparent conducting oxide SnO2 is a wide bandgap semiconductor that is easily n-type doped and widely used in various electronic and optoelectronic applications. Experimenta…

Optical properties of Ag, Au, and Cu from first principles

Thermodynamic and electronic properties of rutile Sn1−x​Gex​O2​ alloys from first principles

Cubic BeB2​: A metastable p-type conductive material from first principles

Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials

Ab initio thermal conductivity of Gex​Sn1−x​O2​ alloys

Electron mobility of SnO2 from first principles

Thermodynamic and electronic properties of rutile Sn $_{1 - x}$ Ge $_{x}$ O $_{2}$ alloys from first principles

Cubic BeB $_{2}$ : A metastable $p$ -type conductive material from first principles

Ab initio thermal conductivity of Ge $_{x}$ Sn $_{1 - x}$ O $_{2}$ alloys