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DFT and TDDFT studies of the new inorganic perovskite CsPbI3 for solar cell applications
In this paper, the density functional theory (DFT) and time-dependent density-functional
theory (TDDFT) have been used to study the structural, electronic and optical properties of …
theory (TDDFT) have been used to study the structural, electronic and optical properties of …
Band gaps of the solar perovskites photovoltaic CsXCl3 (X= Sn, Pb or Ge)
In this work, we are studying structural and electronic properties of the solar perovskites
photovoltaic CsXCl3 (X= Sn, Pb or Ge) using the ab-initio calculations under the Quantum …
photovoltaic CsXCl3 (X= Sn, Pb or Ge) using the ab-initio calculations under the Quantum …
A comparative study of the mechanical stability, electronic, optical and photocatalytic properties of CsPbX 3 (X= Cl, Br, I) by DFT calculations for optoelectronic …
Organic free Cs-based perovskite materials are potential candidates for electronic and
optoelectronic applications. A systematic comparative study of the mechanical, electronic …
optoelectronic applications. A systematic comparative study of the mechanical, electronic …
Structural, Electronic, Magnetic, Elastic, Thermoelectric, and Thermal Properties of Co2FeGa1−xSix Heusler Alloys: First-Principles Calculations
In this study, we have investigated the structural, electronic, magnetic, elastic, thermoelectric,
and thermal properties of Co2FeGa1− xSix with 0≤ x≤ 1 through the first-principles density …
and thermal properties of Co2FeGa1− xSix with 0≤ x≤ 1 through the first-principles density …
Pressure-dependent comparative study of the mechanical, electronic, and optical properties of CsPbX 3 (X= Cl, Br, I): a DFT study for optoelectronic applications
Inorganic metal-halide perovskite (MHP) materials are potential candidates for
optoelectronic and energy-storage device applications. In this work, a systematic hydrostatic …
optoelectronic and energy-storage device applications. In this work, a systematic hydrostatic …
Half-Metallicity and Magnetism in the Full Heusler Alloy Fe2MnSn with L21 and XA Stability Ordering Phases
In this paper, we study and discuss the ab initio method and Monte Carlo simulations of the
Fe 2 MnSn full Heusler alloy for the both structures: XA and L2 1. In fact, we have computed …
Fe 2 MnSn full Heusler alloy for the both structures: XA and L2 1. In fact, we have computed …
Magnetic properties and half metallic behavior of the Full-Heusler Co2FeGe alloy: DFT and Monte Carlo studies
The study of structural, electronic and magnetic alloy properties of the full-Heusler Co 2
FeGe has been undertaken using the first principle method based on the density functional …
FeGe has been undertaken using the first principle method based on the density functional …
A DFT study of the equiatomic quaternary Heusler alloys ZnCdXMn (X= Pd, Ni or Pt)
In this manuscript, we investigate the structural, electronic and magnetic properties of the
quaternary Heusler alloys ZnCdXMn (X= Pd, Ni or Pt) by using the first-principle …
quaternary Heusler alloys ZnCdXMn (X= Pd, Ni or Pt) by using the first-principle …
DFT and TDDFT studies of structural, electronic and optical properties of the inorganic solar perovskites XPbBr3 (X = Li or Na)
In this paper, we study the structural, electronic and optical properties of the inorganic solar
perovskites XPbBr3 (X= Li or Na). We applied the two methods: the density-functional theory …
perovskites XPbBr3 (X= Li or Na). We applied the two methods: the density-functional theory …
[HTML][HTML] Investigations on stability, Gilbert dam**, electronic and magnetic properties along with Curie temperature for quaternary Heusler alloys CrTiCoZ
In the current manuscript, we systematically investigated the stability, Gilbert dam**
parameters, electronic and magnetic properties, exchange interactions and Curie …
parameters, electronic and magnetic properties, exchange interactions and Curie …