[HTML][HTML] Conductive nitrides: Growth principles, optical and electronic properties, and their perspectives in photonics and plasmonics
The nitrides of most of the group IVb-Vb-VIb transition metals (TiN, ZrN, HfN, VN, NbN, TaN,
MoN, WN) constitute the unique category of conductive ceramics. Having substantial …
MoN, WN) constitute the unique category of conductive ceramics. Having substantial …
Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr2BTaO6 (B = Sb, Bi) for solar cell applications
Density functional theory was used to investigate the unit structure of Sr2BTaO6 (B= Sb, Bi)
double perovskite oxides. The full‐potential linearized augmented plane wave technique is …
double perovskite oxides. The full‐potential linearized augmented plane wave technique is …
Investigation of Iron-based double perovskite oxides on the magnetic phase stability, mechanical, electronic and optical properties via first-principles calculation
The main goal of the present work is to obtain report on the magnetic phase stability,
mechanical, electronic and optical properties of double perovskite oxides Pb 2 FeMO 6 (M …
mechanical, electronic and optical properties of double perovskite oxides Pb 2 FeMO 6 (M …
First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds
The aim of this work was to study by means of the full potential linear muffin‐tin orbital
method within generalized gradient approximation (GGA) and GGA+ U approach the various …
method within generalized gradient approximation (GGA) and GGA+ U approach the various …
DFT study with different exchange-correlation potentials of physical properties of the new synthesized alkali-metal based Heusler alloy
The aim purpose of this work is to investigate the various physical properties of the new
synthesized alkali-metal based Heusler alloy Li 2 CoSb using the density functional theory …
synthesized alkali-metal based Heusler alloy Li 2 CoSb using the density functional theory …
Study of the structural, mechanical and thermodynamic properties of the new MAX phase compounds (Zr1-xTix) 3AlC2
The structural, electronic, mechanical and the thermodynamic properties of the MAX phases
(Zr 1-x Ti x) 3 AlC 2 compounds have been investigated by using the full-potential plane …
(Zr 1-x Ti x) 3 AlC 2 compounds have been investigated by using the full-potential plane …
[HTML][HTML] Study of structural, electronic, mechanical, optical and thermoelectric properties of as based halide-perovskites Ba3AsX3 (X= F, Cl): a first-principles insights
SM Al-Shomar, M Liaqat, I Anmol, AM Quraishi… - Journal of Materials …, 2024 - Elsevier
Here in, we study the structural, electronic, mechanical, optical and thermoelectric properties
of As based Ba 3 AsX 3 (X= F, Cl) using the density functional theory. The result show that …
of As based Ba 3 AsX 3 (X= F, Cl) using the density functional theory. The result show that …
Study of optoelectronic, transport, and mechanical aspects of lead-free double perovskites Rb2AgTlX6 (X= Cl, Br) for green energy applications
A Ayyaz, HI Ali, S Alotaibi, HD Alkhaldi… - Inorganic Chemistry …, 2024 - Elsevier
The double perovskites are emerging candidates for renewable energy applications. This
work uses the extensive density functional theory (DFT) method to investigate the structural …
work uses the extensive density functional theory (DFT) method to investigate the structural …
Study of double perovskite materials RbX2Y3O10 (XMg, Ca, YTi, Zr) for photocatalytic applications: A DFT insights
The double perovskites have excellent photocatalytic capabilities and could be used for
water splitting purposes. Herein, we used density functional theory (DFT) computations to …
water splitting purposes. Herein, we used density functional theory (DFT) computations to …
The stability, mechanical, electronic, and thermal features of the new superhard double transition-metal mono-nitrides and mono-carbides compounds
The main objective of this study was to carry out a DFT investigation on the structural
stability, mechanical, electronic, and thermal properties of the new superhard double …
stability, mechanical, electronic, and thermal properties of the new superhard double …