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78 papers · 1 filter
Role of surface states and band modulations in ultrathin ruthenium interconnects
Gyungho Maeng, Subeen Lim, Mi Gyoung Lee +3
Mitigating the RC delay from transistor miniaturization is essential for next-generation devices, driving a focus on interconnect electrical performance. Current copper-based inter…
Defects in the -GaO()/HfO MOS system and the effect of thermal treatments
Khushabu. S. Agrawal, Paolo LaTorraca, Jonas Valentijn +9
We have investigated the properties of the -GaO()/HfO/Cr/Au MOS (metal-oxide-semiconductor) system after annealing (450C) in different ambient condi…
Colossal terahertz emission with ultrafast tunability based on van der Waals ferroelectric NbOI
Sujan Subedi, Wenhao Liu, Wuzhang Fang +6
Terahertz (THz) technology is critical for quantum material physics, biomedical imaging, ultrafast electronics, and next-generation wireless communications. However, standing in th…
Large Exciton Binding Energy in the Bulk van der Waals Magnet CrSBr
Shane Smolenski, Ming Wen, Qiuyang Li +13
Excitons, bound electron-hole pairs, influence the optical properties in strongly interacting solid state systems. Excitons and their associated many-body physics are typically mos…
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
Reduction of Magnetic Interaction Due to Clustering in Doped Transition-Metal Dichalcogenides: A Case Study of Mn, V, Fe-Doped
Sabyasachi Tiwari, Maarten Van de Put, Bart Soree +2
Using Hubbard U corrected density functional theory calculations, lattice Monte-Carlo, and spin-Monte-Carlo simulations, we investigate the impact of dopant clustering on the magne…
A priori procedure to establish spinodal decomposition in alloys
Simon Divilov, Hagen Eckert, Cormac Toher +10
Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temper…
Laser-enhanced magnetism in SmFeO
Mohsen Yarmohammadi, Marin Bukov, Vadim Oganesyan +1
To coherently enhance inherent weak magnetic interactions in rare-earth orthoferrite SmFeO as a functional material for spintronic applications, we simulate the dissipative spi…
Scalable synthesis and characterization of multilayer -graphyne, new carbon crystals with a small direct bandgap
Victor G. Desyatkin, William B. Martin, Ali E. Aliev +12
-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through insertion of two-carbon acetylenic units between all the…
QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials
Marco Esters, Andriy Smolyanyuk, Corey Oses +6
Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temper…
aflow++: a C++ framework for autonomous materials design
C. Oses, M. Esters, D. Hicks +17
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades,…
aflow.org: A Web Ecosystem of Databases, Software and Tools
Marco Esters, Corey Oses, Simon Divilov +10
To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools…
What is in a Name: Defining -High Entropy- Oxides
Matthew Brahlek, Maria Gazda, Veerle Keppens +10
High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these mate…
Large-Area Intercalated 2D-Pb/Graphene Heterostructure as a Platform for Generating Spin-Orbit Torque
Alexander Vera, Boyang Zheng, Wilson Yanez +19
A scalable platform to synthesize ultrathin heavy metals may enable high efficiency charge-to-spin conversion for next-generation spintronics. Here we report the synthesis of air-s…
The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure
Xiaoyu Wang, Davide M Proserpio, Corey Oses +3
A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an carbon framework that acts as a diamond anvil cell by cons…
Nonsymmorphic Symmetry-Protected Band Crossings in a Square-Net Metal PtPb
Han Wu, Alannah M. Hallas, Xiaochan Cai +15
Topological semimetals with symmetry-protected band crossings have emerged as a rich landscape to explore intriguing electronic phenomena. Nonsymmorphic symmetries in particular ha…
Transition-Metal Nitride Halide Dielectrics for Transition-Metal Dichalcogenide Transistors
Mehrdad Rostami Osanloo, Ali Saadat, Maarten L. Van de Put +2
Using first-principles calculations, we investigate six transition-metal nitride halides (TMNHs): HfNBr, HfNCl, TiNBr, TiNCl, ZrNBr, and ZrNCl as potential van der Waals (vdW) diel…
Room-Temperature Topological Phase Transition in Quasi-One-Dimensional Material BiI
Jianwei Huang, Sheng Li, Chiho Yoon +16
Quasi-one-dimensional (1D) materials provide a superior platform for characterizing and tuning topological phases for two reasons: i) existence for multiple cleavable surfaces that…
Thickness Dependence of Magneto-transport Properties in Tungsten Ditelluride
Xurui Zhang, Vivek Kakani, John M. Woods +2
We investigate the electronic structure of tungsten ditelluride (WTe) flakes with different thicknesses in magneto-transport studies. The temperature-dependent resistance and m…
Evidence of a coupled electron-phonon liquid in NbGe
Hung-Yu Yang, Xiaohan Yao, Vincent Plisson +11
Whereas electron-phonon scattering typically relaxes the electron's momentum in metals, a perpetual exchange of momentum between phonons and electrons conserves total momentum and…
Mechanical Properties of Atomically Thin Tungsten Dichalcogenides: WS, WSe and WTe
Alexey Falin, Matthew Holwill, Haifeng Lv +10
Two-dimensional (2D) tungsten disulfide (WS), tungsten diselenide (WSe), and tungsten ditelluride (WTe) draw increasing attention due to their attractive properties der…
Why In2O3 Can Make 0.7 nm Atomic Layer Thin Transistors?
Mengwei Si, Yaoqiao Hu, Zehao Lin +7
In this work, we demonstrate enhancement-mode field-effect transistors by atomic-layer-deposited (ALD) amorphous In2O3 channel with thickness down to 0.7 nm. Thickness is found to…
Layer-dependent mechanical properties and enhanced plasticity in the van der Waals chromium trihalide magnets
Fernando Cantos-Prieto, Alexey Falin, Martin Alliati +7
The mechanical properties of magnetic materials are instrumental for the development of the magnetoelastic theory and the optimization of strain-modulated magnetic devices. In part…
Novel polymorphic phase of BaCu2As2: impact of flux for new phase formation in crystal growth
Hanlin Wu, Sheng Li, Zheng Wu +6
In this work, we have thoroughly studied the effects of flux composition and temperature on the crystal growth of the BaCu2As2 compound. While Pb and CuAs self-flux produce the wel…