Promising transparency and p-type conductivity of Li, Na, K and Rb-doped CaS: A first-principles study
Y Chen, L Yang, GY Gao, SW Fan - Materials Science and Engineering: B, 2022 - Elsevier
Using the first-principles method, the transparency and p-type conductivity for CaS are
investigated. Our studies indicate CaS is an indirect gap semiconductor, and the band gap …
investigated. Our studies indicate CaS is an indirect gap semiconductor, and the band gap …
[HTML][HTML] Pressure-dependent semiconductor–metal transition and elastic, electronic, optical, and thermophysical properties of orthorhombic SnS binary chalcogenide
Pressure dependent physical properties of binary SnS compound have been studied using
the density functional theory based methodology. The computed elastic constants reveal that …
the density functional theory based methodology. The computed elastic constants reveal that …
Pressure-stabilized high-energy-density material YN10
Polynitrogen compounds have been intensively studied for potential applications as high
energy density materials, especially in energy and military fields. Here, using the swarm …
energy density materials, especially in energy and military fields. Here, using the swarm …
Predicted bismuth–tellurium under high pressures
J Peng, E Tikhonov - Phase Transitions, 2023 - Taylor & Francis
The high-pressure structures of the Bi–Te system were theoretically predicted by this work,
which also clarified some ambiguous structures. Using variable-composition evolutionary …
which also clarified some ambiguous structures. Using variable-composition evolutionary …
[HTML][HTML] Modification of CaS: Eu phosphor under mild conditions toward an extreme stability at harsh environment over 1.5 months
F Yu, H Yu - Materials Letters: X, 2023 - Elsevier
The chemical instability of CaS: Eu phosphors is a curial problem that hinders its practical
application, especially under high temperature and humid environment. In this work, CaS …
application, especially under high temperature and humid environment. In this work, CaS …
A study on magnetic, electronic, elastic and vibrational properties of Ir2MnAl Heusler alloy for spintronic applications
A Candan - Materials Research Express, 2019 - iopscience.iop.org
The magnetic, electronic, elastic and vibrational properties of Ir 2 MnAl Heusler alloy are
investigated with generalised gradient approximation (GGA) within the frame of Density …
investigated with generalised gradient approximation (GGA) within the frame of Density …
Phase transition of CaTe induced by high-pressure: Structural and elastic DFT study of five structures
Y Guo, D Xia, Q Liu, X Zhao, J Li - Solid State Communications, 2021 - Elsevier
In this work, a detailed study of the structural and mechanical properties of crystalline CaTe
with five different forms in pressure range of 0–60 GPa is performed by density-functional …
with five different forms in pressure range of 0–60 GPa is performed by density-functional …
Theoretical investigation of Ca0. 75Cd0. 25X (X= S, Se), a novel ternary alloy, in light of its structural, elastic, electronic, and optical properties
In the current work, using the full-potential linearized augmented plane wave (FP-LAPW)
method implemented in the Wien2k code and framed within density functional theory (DFT) …
method implemented in the Wien2k code and framed within density functional theory (DFT) …
Structural and electronic properties of tungsten oxides under high pressures
Tungsten (W) oxides have shown broad applications such as photocatalyst and cathode of
lithium ion batteries. It is well-known that pressure can induce structural phase transition …
lithium ion batteries. It is well-known that pressure can induce structural phase transition …