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Article
Structural transition and migration of incoherent twin boundary in diamond
Grain boundaries (GBs), with their diversity in both structure and structural transitions, play an essential role in tailoring the properties of polycrystalline materials1–5. As a unique GB subset, {112} incohere...
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Article
Tunable electrical properties of C60·m-xylene and the formation of semiconducting ordered amorphous carbon clusters under pressure
Ordered amorphous carbon clusters (OACC) transformed from m-xylene solvated C60 (C60·m-xylene) are known as the first crystalline material constructed from amorphous building blocks and have attracted a lot of at...
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Article
Rapid fabrication of hierarchical porous SiC/C hybrid structure: toward high-performance capacitive energy storage with ultrahigh cyclability
Nanostructured silicon carbide (SiC) materials are expected to have bright prospect in application as high-performance electrode materials with excellent charge–discharge cycling stability. However, the explor...
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Article
Serious Concerns About the RCT Study Quality of Traditional Chinese Medicine Injections for Treating Cardiovascular Diseases and COVID-19
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Article
Open AccessContinuous strengthening in nanotwinned diamond
Strengths of nanograined (ng) and nanotwinned (nt) metals increase with decreasing grain size and twin thickness, respectively, until reaching a critical value, below which strength decreases. This behavior is...
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Article
Surface half-metallicity in the Heusler alloy Cr2CoGa with low magnetic moment
Half-metallic fully compensated ferrimagnets (HM-FCFs) are important spintronic materials due to the high spin polarization and the low magnetic moment. Recently, motivated by the theoretical prediction of HM-...
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Article
First-Principle Calculation of Electronic Structures and Magnetic Properties of Heusler Alloys Co2ZrPb and Zr2MnBa
Using first-principle method of density functional theory (DFT), we have investigated the underlying mechanism related to the electronic and magnetic properties of novel full Heusler alloys Co2ZrPb and Zr2MnB. Ou...
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Article
Mechanically ductile 3D sp–sp 2 microporous carbon
A new sp–sp 2-hybridized tetragonal carbon allotrope, namely Tetra-carbon, is predicted through the evolutionary particle swarm structural search. Tetra-carbon has a 3D framework composed ...
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Article
Open AccessMonolayer PdSe2: A promising two-dimensional thermoelectric material
Motivated by the recent experimental synthesis of two-dimensional semiconducting film PdSe2, we investigate the electronic and thermal transport properties of PdSe2 monolayer by using the density functional theor...
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Article
Open AccessMultiple thermal spin transport performances of graphene nanoribbon heterojuction co-doped with Nitrogen and Boron
Graphene nanoribbon is a popular material in spintronics owing to its unique electronic properties. Here, we propose a novel spin caloritronics device based on zigzag graphene nanoribbon (ZGNR), which is a het...
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Article
Open AccessSpin-dependent thermoelectric effects in Fe-C6 doped monolayer MoS2
By using the non-equilibrium Green’s function with density functional theory, we have studied the thermal spin transport properties of Fe-C6 cluster doped monolayer MoS2. The results show that the device has a pe...
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Article
Catalytic ozonation of sulfamethoxazole by composite iron-manganese silicate oxide: cooperation mechanism between adsorption and catalytic reaction
A systematic investigation of the cooperation mechanism between adsorption and catalytic reaction during the catalytic ozonation of sulfamethoxazole (SMX) by composite iron-manganese silicate oxide (FMSO) was ...
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Article
Open AccessHigh-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds
Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promi...
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Article
Open AccessNearly Perfect Spin Filter, Spin Valve and Negative Differential Resistance Effects in a Fe4-based Single-molecule Junction
The spin-polarized transport in a single-molecule magnet Fe4 sandwiched between two gold electrodes is studied, using nonequilibrium Green's functions in combination with the density-functional theory. We predict...
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Article
Open AccessSpin Seebeck Effect and Thermal Colossal Magnetoresistance in Graphene Nanoribbon Heterojunction
Spin caloritronics devices are very important for future development of low-power-consumption technology. We propose a new spin caloritronics device based on zigzag graphene nanoribbon (ZGNR), which is a heter...
