464 citations · 814 across the 18 of their papers we have counts for
19 papers
Polymorphic crystallites model for monolayer amorphous materials
Le-Ye Zhu, Xi Zhang, Yun-Peng Wang +4
Establishing atomistic models of amorphous materials remains a central challenge in materials science. Here, we examine three representative multicomponent monolayer systems using…
Structure and mechanical properties of monolayer amorphous carbon and boron nitride
Xi Zhang, Yu-Tian Zhang, Yun-Peng Wang +4
Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the m…
First-Principles investigation of the First-order Phase Transition in Kagome NaTiCl
Shuang Liu, Zhi-Bo Yin, Meng-Qiu Long +1
The antiferromagnetic kagome material Na2Ti3Cl8 exhibits a first-order phase transition; the low-temperature phase is characterized by the trimerizations of Ti ions. In this work,…
Charge Density Wave order and electron-phonon coupling in ternary superconductor BiRhSe
Zi-Teng Liu, Chen Zhang, Qi-Yi Wu +19
The newly discovered ternary chalcogenide superconductor BiRhSe has attracted growing attention, which provides an opportunity to explore the interplay between charge d…
Optical Properties of Crich (C, SiC and FeC) Dust Layered Structure of Massive Stars
Ruiqing Wu, Mengqiu Long, Xiaojiao Zhang +9
The composition and structure of interstellar dust are important and complex for the study of the evolution of stars and the \textbf{interstellar medium} (ISM). However, there is a…
Thermal transport of amorphous carbon and boron-nitride monolayers
Yu-Tian Zhang, Yun-Peng Wang, Yu-Yang Zhang +2
Two-dimensional (2D) materials like graphene and h-BN usually show high thermal conductivity, which enables rich applications in thermal dissipation and nanodevices. Disorder, on t…
The structure of amorphous two-dimensional materials: Elemental monolayer amorphous carbon versus binary monolayer amorphous boron nitride
Yu-Tian Zhang, Yun-Peng Wang, Xianli Zhang +3
The structure of amorphous materials has been debated since the 1930's as a binary question: amorphous materials are either Zachariasen continuous random networks (Z-CRNs) or Z-CRN…
Synthesis and properties of free-standing monolayer amorphous carbon
Chee-Tat Toh, Hongji Zhang, Junhao Lin +12
Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zacharias…
Gate field effects on the topological insulator BiSbTeSe2 interface
Shuanglong Liu, Yang Xu, Yun-Peng Wang +3
Interfaces between two topological insulators are of fundamental interest in condensed matter physics. Inspired by experimental efforts, we study interfacial processes between two…
Multi-Control Over Graphene-Molecule Hetereo-Junctions
Yun-Peng Wang, J. N. Fry, Hai-Ping Cheng
The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi 2D systems. Prototype graphene-based vertical tunneling transi…
Tunneling Field-Effect Junctions with WS barrier
Xiang-Guo Li, Yun-Peng Wang, X. -G. Zhang +1
Transition metal dichalcogenides (TMDCs), with their two-dimensional structures and sizable bandgaps, are good candidates for barrier materials in tunneling field-effect transistor…
DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
Long Zhang, Peter Staar, Anton Kozhevnikov +4
We report complex band structure (CBS) calculations for the four late transition metal monoxides, MnO, FeO, CoO and NiO, in their paramagnetic phase. The CBS is obtained from densi…
Ferroelectricity in Thin Films
Yun-Peng Wang, J. N. Fry, Hai-Ping Cheng
The existence of ferroelectricity in {} has been a long-standing question for both experimentalists and theorists. In addition to a highly distorted bulk structur…
All-electron self-consistent GW in the Matsubara-time domain: implementation and benchmarks of semiconductors and insulators
Iek-Heng Chu, Jonathan P. Trinastic, Yun-Peng Wang +4
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computation…
Electronic resistances of multilayered two-dimensional crystal junctions
Yun-Peng Wang, X. -G. Zhang, J. N. Fry +1
We carry out a layer-by-layer investigation to understand electron transport across metal-insulator-metal junctions. Interfacial structures of junctions were studied and characteri…
First-principles Simulations of a Graphene Based Field-Effect Transistor
Yun-Peng Wang, Hai-Ping Cheng
We improvise a novel approach to carry out first-principles simulations of graphene-based vertical field effect tunneling transistors that consist of a graphene{\it h}-BNgrap…
Electron Transport Through Ag-Silicene-Ag Junctions
Yun-Peng Wang, J. N. Fry, Hai-Ping Cheng
For several years the electronic structure properties of the novel two-dimensional system silicene have been studied extensively. Electron transport across metal-silicence junction…
Does Silicene on Ag(111) Have a Dirac Cone?
Yun-Peng Wang, Hai-Ping Cheng
We investigate the currently debated issue of the existence of the Dirac cone in silicene on an Ag(111) surface, using first-principles calculations based on density functional the…
Accurate projected augmented wave datasets for BaFeAs
Chao Cao, Yu-ning Wu, Rashid Hamdan +2
By carefully choosing parameters and including more semi-core orbitals as valence electrons, we have constructed a high quality projected augmented wave (PAW) dataset that yields r…