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Unveiling the mechanical, structural, thermoelectric, and optoelectronic potential of K2NaGaBr6 and K2RbTlBr6 double perovskites for sustainable technologies
Double perovskite halide's remarkable physical qualities and ease of synthesis have drawn
much interest in the past few years. To analyze the structural and thermodynamic stability …
much interest in the past few years. To analyze the structural and thermodynamic stability …
First-principles calculation to investigate structural and opto-electronic properties of transition base halide perovskite oxides for solar cell applications
Density functional theory (DFT) is used to study the structural, electrionic and optical aspects
of halide perovskite oxides (Ba 2 TMIO 6 (TM= Ag, Au)). The stated results are close to the …
of halide perovskite oxides (Ba 2 TMIO 6 (TM= Ag, Au)). The stated results are close to the …
Identifying candidate hosts for quantum defects via data mining
Atom-like defects in solid-state hosts are promising candidates for the development of
quantum information systems, but despite their importance, the host substrate/defect …
quantum information systems, but despite their importance, the host substrate/defect …
New anti-ferromagnetic tri-transition quaternary perovskites for magnetic cloaking and spintronic applications
S Mehmood, Z Ali - Materials Chemistry and Physics, 2022 - Elsevier
Magnetism in new tri-transition A-site ordered quaternary perovskites ACu 3 V 4 O 12 (A=
Mn and Cu) are studied using generalized gradient approximation with Hubbard potential …
Mn and Cu) are studied using generalized gradient approximation with Hubbard potential …
Spin-orbit coupling effect on the optoelectronic and thermoelectric properties of the perovskites A3SnO (A= Ca, Sr and Ba)
Abstract Effect of spin orbit coupling (SOC) on the physical properties of perovskites A 3 SnO
(A= Ca, Sr and Ba) have been studied in the domain of density functional theory (DFT). It is …
(A= Ca, Sr and Ba) have been studied in the domain of density functional theory (DFT). It is …
Optoelectronic, magnetic and thermoelectric properties of copper substituted calcium manganate quaternary perovskites
Cu substituted calcium manganate quaternary perovskites Ca (Mn3− xCux) Mn4O12 (x= 0,
1.5 and 3) are investigated using GGA+ U and GGA+ mBJ potentials in the frame work of …
1.5 and 3) are investigated using GGA+ U and GGA+ mBJ potentials in the frame work of …
Structure, electronic and magneto-elastic properties of rare earth nitrides Ln3NIn (Ln= Nd, Pm, Sm, Eu, Gd, Tb) anti-perovskites
Electronic structure and magneto-elastic characteristics of lanthanide nitrides Ln 3 NIn (Ln=
Nd-Tb) are explored by DFT. The structural reported data are reliable with the experimental …
Nd-Tb) are explored by DFT. The structural reported data are reliable with the experimental …
[HTML][HTML] Mechanically stable magnetic metallic materials for biomedical applications
The structural, electrical, and magneto-elastic properties of lanthanide base nitride (Ln= Dy-
Lu) anti-perovskites were investigated using density functional theory (DFT). The reported …
Lu) anti-perovskites were investigated using density functional theory (DFT). The reported …
Magnetic transitions in exotic perovskites stabilized by chemical and physical pressure
Exotic perovskites significantly enrich materials for multiferroic and magnetoelectric
applications. However, their design and synthesis is a challenge due to the mostly required …
applications. However, their design and synthesis is a challenge due to the mostly required …
Electronic structure and magnetic properties of the quaternary perovskites LnMn3V4O12 (Ln = La, Nd and Gd)
Structural, electronic and magnetic properties of the quaternary perovskites LnMn3V4O12
(Ln= La, Nd and Gd) are calculated using generalised gradient approximation along with …
(Ln= La, Nd and Gd) are calculated using generalised gradient approximation along with …