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Materials today communications, ISSN 2352-4928, 12/2020, Volume 25, p. 101410
.... Hence, for a better understanding of the physical properties of A15-type Nb3X (X = Si, Ge, Sn and Pb) compounds, their structural, electronic, elastic and thermodynamic properties were investigated using the first-principles calculations... 
Elastic anisotropy | Thermal properties | First-principles calculations | Electronic structure | Nb3X
Journal Article
Materials science in semiconductor processing, ISSN 1369-8001, 12/2020, Volume 120, p. 105292
... °C to study the role of excess Te on enhancing the thermoelectric properties. The structural characterization performed by XRD and TEM reveals the formation of a matrix phase... 
Spark plasma sintering | Thermoelectric | Electronic | Thermal transport and Strain field domain
Journal Article
Journal of alloys and compounds, ISSN 0925-8388, 12/2020, Volume 844, p. 156036
Journal Article
Chemical engineering journal (Lausanne, Switzerland : 1996), ISSN 1385-8947, 12/2020, Volume 402, p. 126144
[Display omitted] •Structure-reactivity relation of Ni1-xFex(OH)2 was elucidated at electronic level.•Chromium substitution was predicted as a promoter for OER... 
Experimental validation | Oxygen evolution reaction | DFT simulations | Electronic coupling | Ternary hydroxide
Journal Article
IEEE transactions on applied superconductivity, ISSN 1051-8223, 12/2020, Volume 30, Issue 8, pp. 1 - 10
Journal Article
Journal of materials science & technology, ISSN 1005-0302, 12/2020, Volume 58, pp. 205 - 214
The precipitation sequence in Al-Cu-Li alloys is sensitively dependent on the Cu/Li ratio. In the low ratio Cu/Li alloys of 1–2.5, the δ' phases usually... 
Electronic properties | First principles | Al-Li alloys | Precipitates
Journal Article
Applied catalysis. B, Environmental, ISSN 0926-3373, 12/2020, Volume 279, p. 119368
.... Excellent photocatalytic properties are revealed: (a) GeN3... 
Electronic properties | First principles | 2D material | Carrier mobility | Photocatalyst
Journal Article
IEEE transactions on applied superconductivity, ISSN 1051-8223, 12/2020, Volume 30, Issue 8, pp. 1 - 5
Trapped-flux magnets made of stacks of superconducting tapes are an interesting and important alternative to the application of rare-earth permanent magnets... 
magnetic flux | High-temperature superconductors | Superconducting films | superconducting thin films | Superconducting magnets | Magnetic noise | Numerical models | Perpendicular magnetic anisotropy | Magnetic shielding | composite materials | PHYSICS, APPLIED | MAGNETIZATION LOSS | ENGINEERING, ELECTRICAL & ELECTRONIC
Journal Article
Materials chemistry and physics, ISSN 0254-0584, 11/2020, Volume 254, p. 123229
.... Changing of A-site cation, affects the physical properties due to the valence distributions Ca+2Mn+23V+44O12, Ce+3Mn+23V+3.754O12 and Sm+3Mn+23V+3.754O12 respectively... 
Electronic structure | DFT Calculations | Elastic properties | Quaternary perovskites | Magnetic properties
Journal Article
The Journal of physics and chemistry of solids, ISSN 0022-3697, 11/2020, Volume 146, p. 109636
We investigated the heat capacity and thermal conductivity of UN using first principles methods. The generalized gradient approximation (GGA) of the Perdew,... 
C Electronic and lattice thermal conductivity | E Heat capacity | B First principles calculations | D Electrical resistivity | A UN
Journal Article
Applied surface science, ISSN 0169-4332, 11/2020, Volume 531, p. 147262
Journal Article
Journal of alloys and compounds, ISSN 0925-8388, 11/2020, Volume 842, p. 155859
The effect of co-doping on the structural and dielectric properties of the La0.50R0.50FeO3 orthoferrites for a full number of substitutions (R = Ce–Lu... 
High pressure sintering | Rietveld method | Orthoferrite | Electrical module | Colossal dielectric constant | Morphology | COMBUSTION | DISPERSION | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | CHEMISTRY, PHYSICAL | NANOPARTICLES | CONDUCTORS | MAGNETIC-PROPERTIES | POLARIZATION | LAFEO3 | ELECTRONIC-STRUCTURE
Journal Article
Computational materials science, ISSN 0927-0256, 11/2020, Volume 184, p. 109901
The magnetic structures and magnetic phase transitions in intermetallic layered RMn2Si2 compounds (the ThCr2Si2-type structure) are investigated using the... 
Electronic properties | DFT | Magnetic phase transition | Exchange interaction | Rare-earth intermetallic
Journal Article
Materials chemistry and physics, ISSN 0254-0584, 11/2020, Volume 254, p. 123132
Pt-Ni alloys have gained widespread attention due to the excellent properties and wide applications... 
Pt-Ni alloys | Ductile | Disorder solid solutions | Electronic structure | First-principle calculations
Journal Article
Applied surface science, ISSN 0169-4332, 11/2020, Volume 530, p. 147039
....•The single oxygen vacancy turns out to be more favorable for adsorption. We report a first-principles study of the electronic and optical properties of BPO... 
Electronic properties | Optical properties | Blue phosphorene oxide | Gas adsorption
Journal Article
Applied surface science, ISSN 0169-4332, 11/2020, Volume 529, p. 147122
.... Graphitic-carbon nitride (g-C3N4) as a novel two-dimensional (2D) material has attracted considerable attentions due to its unique properties and diverse applications... 
Graphitic-carbon nitride | Carbon nanotube | van der Waals heterojunctions | Photodetector | Transparent electronics
Journal Article