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Complex Dirac-like Electronic Structure in Atomic Site Ordered Rh3In3.4Ge3.6
Aikaterini Flessa Savvidou, Judith K. Clark, Hua Wang +6
We report the synthesis via an indium flux method of a novel single-crystalline compound Rh3In3.4Ge3.6 that belongs to the cubic Ir3Ge7 structure type. In Rh3In3.4Ge3.6, the In and…
Large Family of Two-Dimensional Ferroelectric Metals Discovered via Machine Learning
Xing-Yu Ma, Hou-Yi Lyu, Kuan-Rong Hao +4
Ferroelectricity and metallicity are usually believed not to coexist because conducting electrons would screen out static internal electric fields. In 1965, Anderson and Blount pro…
Ferroelectric nonlinear anomalous Hall effect in few-layer WTe
Hua Wang, Xiaofeng Qian
Under broken time reversal symmetry such as in the presence of external magnetic field or internal magnetization, a transverse voltage can be established in materials perpendicular…
Universal correlation between electronic factors and solute-defect interactions in bcc refractory metals
Yong-Jie Hu, Ge Zhao, Baiyu Zhang +4
The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries play an essential role in determining physical, chemical and mec…
Photoelectron properties of DNA and RNA bases from many-body perturbation theory
Xiaofeng Qian, Paolo Umari, Nicola Marzari
The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain appr…
Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction
Xiaofeng Qian, Ju Li, Xi Lin +1
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time…