相关论文: Multi-modal Spectroscopic Study of Surface Termina…
A phase transition is found in Ti$_3$C$_2$T$_x$ MXene at 350 K, by measuring the complex Young's modulus of self-standing thick films. A step-like softening and increase of the mechanical losses is found below 350 K, indicative of a phase…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
A magnetite (Fe3O4) single crystal (111) surface has been studied at various oxygen-iron surface stoichiometries. The stoichiometry was modified by controlling the in-situ sample anneal conditions. We have found the conditions that lead to…
A-type antiferromagnetism, with an in-plane ferromagnetic order and the interlayer antiferromagnetic coupling, owns inborn advantages for electrical manipulations but is naturally rare in real materials except in those artificial…
Two-dimensional (2D) transition-metal carbides and nitrides (MXenes) show impressive performance in applications, such as supercapacitors, batteries, electromagnetic interference shielding, or electrocatalysis. These materials combine the…
Room temperature two-dimensional (2D) ferromagnetism is highly desired in practical spintronics applications. Recently, 1T phase CrTe2 (1T-CrTe2) nanosheets with five and thicker layers have been successfully synthesized, which all exhibit…
The electrical transport properties of epitaxial graphene layers are correlated with the SiC surface morphology. In this study we show by atomic force microscopy and Raman measurements that the surface morphology and the structure of the…
The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).
We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is accurately captured using an efficient implementation of…
Graphene is a very promising material for nanoelectronics applications due to its unique and remarkable electronic and thermal properties. However, when deposited on metallic electrodes the overall thermal conductivity is significantly…
Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…
Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…
In this work, for the first time, a density functional theory (DFT) based comprehensive theoretical study is performed on the surface electronic properties of Bi2Se3 nanosheet in the presence of a surface capping layer as well as mechanical…
This article summarizes recent work on the many-body (beyond density functional theory) electronic structure of layered rare-earth nickelates, both in the context of the materials themselves and in comparison to the high-temperature…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…
MoS2 is one of the important members of transition metal dichalogenides which is emerging as a potential 2D atomically thin layered material for low power electronic and opto-electronic applications. However, for MoS2 a critical fundamental…
The effect of edge on wetting and layering transitions of a three-dimensional spin-1/2 Ising model is investigated, in the presence of longitudinal and surface magnetic fields, using mean field (MF) theory and Monte Carlo (MC) simulations.…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
Phase transitions with lowering temperature is a manifestation of decreased entropy and within the Landau theoretical framework these are accompanied by the symmetry breaking. Whenever a symmetry is broken weakly or strongly, it leaves its…
In the quest of understanding significant variations in the physical, chemical and electronic properties of the novel functional materials, low temperature Synchrotron X-ray Diffraction (LT-SXRD) measurements on CTO (a type-II) and CMTO (a…