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First principles investigation of structural, mechanical, thermodynamic, and electronic properties of Al-based perovskites XAlH3 (X= K, Rb, Cs) for hydrogen storage
First-principles calculations have been used to study the structural, mechanical, and
hydrogen storage properties of the perovskite hydrides, XAlH3 (X= K, Rb, and Cs). The …
hydrogen storage properties of the perovskite hydrides, XAlH3 (X= K, Rb, and Cs). The …
Density-functional quantum analysis of optoelectronic, elastic, thermodynamic and hydrogen storage properties of AMgH3 (A= be, ca) perovskite-type hydrides …
Hydrogen is a promising clean energy source to address the energy issue as well as the
environmental and health risks of current energy sources. Metal hydrides have …
environmental and health risks of current energy sources. Metal hydrides have …
Lead-free alternative cation (Ethylammonium) in organometallic perovskites for thermoelectric applications
Context Hybrid halide perovskites are gaining prominence as a promising option in the
advancement of photovoltaic devices. Ethylammonium-based hybrid halide perovskites …
advancement of photovoltaic devices. Ethylammonium-based hybrid halide perovskites …
Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite …
In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its
structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric …
structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric …
Physical studies of spintronics-based Heusler alloys
This is to review the structural, elastic, optoelectronic, mechanical, thermodynamic, and
magnetic properties of different half-and full-Heusler compounds such as NiTiX and CoVX …
magnetic properties of different half-and full-Heusler compounds such as NiTiX and CoVX …
GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
Given the energy of a solid (E) as a function of the molecular volume (V), the gibbs program
uses a quasi-harmonic Debye model to generate the Debye temperature Θ (V), obtains the …
uses a quasi-harmonic Debye model to generate the Debye temperature Θ (V), obtains the …
Investigation of KMnH3 and KFeH3 perovskite hydrides via ab-initio for hydrogen storage
Materials of the perovskite type could be a good option for applications involving the storage
of hydrogen. In this work, the structural, electrical, mechanical, hydrogen storage, and …
of hydrogen. In this work, the structural, electrical, mechanical, hydrogen storage, and …
Effect of L21 and XA ordering on structural, martensitic, electronic, magnetic, elastic, thermal and thermoelectric properties of Co2FeGe Heusler alloys
Based on density functional theory (DFT), the structural, martensitic transition, band
structure, density of states, elastic, magnetic, and thermoelectric properties of L2 1 and XA …
structure, density of states, elastic, magnetic, and thermoelectric properties of L2 1 and XA …
First-principles calculations to investigate structural and thermodynamic properties of Ni2LaZ (Z = As, Sb and Bi) Heusler alloys
Structural, electronic, elastic and thermodynamic properties of Ni 2 LaZ (Z= As, Sb and Bi)
Heusler alloys based on rare earth element have been investigated using full-potential …
Heusler alloys based on rare earth element have been investigated using full-potential …
High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model
The quasiharmonic Debye approximation has been implemented within the aflow and
Materials Project frameworks for high-throughput computational materials science …
Materials Project frameworks for high-throughput computational materials science …