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Investigation of structural, elastic, electronic, and magnetic proprieties for X2LuSb (X = Mn and Ir) full-Heusler alloys
A study on the structural, elastic, electronic, and magnetic properties of full-Heusler X2LuSb
(X= Mn and Ir) compounds by using the first principle calculations within generalized …
(X= Mn and Ir) compounds by using the first principle calculations within generalized …
Structural, electronic, elastic, and magnetic properties of NaQF3 (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes
This study presents some physical properties of fluoroperovskite NaQF3 (Q= Ag, Pb, Rh, and
Ru) compounds computed with the help of the first‐principle study. Fundamental structural …
Ru) compounds computed with the help of the first‐principle study. Fundamental structural …
Electronic, optical, thermophysical, and mechanical properties of lead-free Ba3SbBr3 perovskite
In this work, we employ density functional theory-based computations to investigate the
structural, mechanical, thermophysical, optical, and electronic properties of a lead-free new …
structural, mechanical, thermophysical, optical, and electronic properties of a lead-free new …
Investigation of structural, electronic, elastic, vibrational, thermodynamic, and optical properties of Mg2NiH4 and Mg2RuH4 compounds used in hydrogen storage
Abstract Structural, electronic, elastic, vibrational, thermodynamic, and optical properties of
Mg 2 XH 4 (X= Ni, Ru) compounds were investigated using density functional theory in the …
Mg 2 XH 4 (X= Ni, Ru) compounds were investigated using density functional theory in the …
First-principles prediction of antimony based XSbF3 (X= Be, Mg, Ca and Sr) fluoroperovskites: An insight into structural, optoelectronic and thermal properties
First-principles computations have been carried out to explore the structural, optoelectronic
and thermodynamic characteristics of antimony-based fluoroperovskites XSbF 3 (X= Be, Mg …
and thermodynamic characteristics of antimony-based fluoroperovskites XSbF 3 (X= Be, Mg …
First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF 3 (L= Ca, Cd) compounds for optoelectronic applications
In this research work, the Tl-based fluoroperovskite compounds TlLF3 (L= Ca, Cd) were
investigated computationally using density functional theory (DFT) to comprehend their …
investigated computationally using density functional theory (DFT) to comprehend their …
First-principles calculations to investigate structural, mechanical, electronic, optical, and thermoelectric properties of novel cubic double Perovskites X2AgBiBr6 (X= Li …
ABSTRACT Structural, elastic, electronic, optical, and thermoelectric properties of cubic
double perovskites X2AgBiBr6 (X= Li, Na, K, Rb, Cs) were investigated using the density …
double perovskites X2AgBiBr6 (X= Li, Na, K, Rb, Cs) were investigated using the density …
Ba6Zn6(B3O6)6(B6O12): Barium Zinc Borate Contains π-Conjugated [B3O6]3– Anions and [B6O12]6– Anion with Edge-Sharing BO4 Tetrahedra
WJ **e, Z Fang, JG Mao - Inorganic Chemistry, 2022 - ACS Publications
A novel barium zinc borate contains π-conjugated [B3O6] 3–anions and [B6O12] 6–anion
with edge-sharing BO4 tetrahedra, Ba6Zn6 (B3O6) 6 (B6O12), has been successfully …
with edge-sharing BO4 tetrahedra, Ba6Zn6 (B3O6) 6 (B6O12), has been successfully …
Electromagnetic, optical and thermoelectric response of full-Heusler Co2VGe alloy for spintronic and thermoelectric applications: DFT+ SOC study
Heusler alloys exhibit diverse functional properties originating from magneto-elastic
coupling and attracted significant interest in spintronic applications. We use the full-potential …
coupling and attracted significant interest in spintronic applications. We use the full-potential …
Probing the physical properties of Sr3AsX3 (X= F and Br) perovskite compounds for prospective solar cell applications employing the DFT framework
Here we have explored the structural, electronic, elastic and optical properties of halides
perovskites Sr 3 AsX 3 (X= F, Br) using the Vienna ab initio simulation package (VASP). The …
perovskites Sr 3 AsX 3 (X= F, Br) using the Vienna ab initio simulation package (VASP). The …