First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds
We have performed a first principles study of structural, mechanical, electronic, and optical
properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional …
properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional …
The elastic and mechanical properties of MB12 (M= Zr, Hf, Y, Lu) as a function of pressure
By means of plane-wave density functional first-principles calculations within the
generalized gradient approximation (GGA), we report the structural, elastic and mechanical …
generalized gradient approximation (GGA), we report the structural, elastic and mechanical …
Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations
The structural, mechanical, electronic, and optical properties of orthorhombic Bi 2 S 3 and Bi
2 Se 3 compounds have been investigated by means of first principles calculations. The …
2 Se 3 compounds have been investigated by means of first principles calculations. The …
Structural and mechanical stability of rare-earth diborides
Structural and mechanical properties of several rare-earth diborides were systematically
investigated by first principles calculations. Specifically, we studied XB 2, where X= Sm, Eu …
investigated by first principles calculations. Specifically, we studied XB 2, where X= Sm, Eu …
Flexible and Anisotropic Properties of Monolayer MX2 (M = Tc and Re; X = S, Se)
Q Zhao, Y Guo, Y Zhou, X Xu, Z Ren… - The Journal of Physical …, 2017 - ACS Publications
Flexible and anisotropic response of layered transition metal dichalcogenides MX2 (M= Tc
and Re; X= S, Se) is important for wearable and polarized optoelectronics. Herein, the …
and Re; X= S, Se) is important for wearable and polarized optoelectronics. Herein, the …
A Comparative Study of Structural Stability and Mechanical and Optical Properties of Fluorapatite (Ca5(PO4)3F) and Lithium Disilicate (Li2Si2O5) Components …
The aim of this paper is a comparative study of structural stability and mechanical and
optical properties of fluorapatite (FA)(Ca 5 (PO 4) 3 F) and lithium disilicate (LD)(Li 2 Si 2 O …
optical properties of fluorapatite (FA)(Ca 5 (PO 4) 3 F) and lithium disilicate (LD)(Li 2 Si 2 O …
Electronic structures, elastic properties and debye temperature of the intermetallics in Mg-Zn-RE (RE= Ce, La)-Zr alloy: A first-principles calculation
WL Yin, J Dai, YH Li, K Li - Materials Today Communications, 2021 - Elsevier
The electronic, structural, elastic properties, and Debye temperature of Mg 12 Ce, Mg 12 La,
CeMgZn 2, and LaMgZn 2 phases in Mg-Zn-RE (RE= Ce, La)-Zr Alloy are systematically …
CeMgZn 2, and LaMgZn 2 phases in Mg-Zn-RE (RE= Ce, La)-Zr Alloy are systematically …
Predictions of mechanical and thermodynamic properties of Mg17Al12 and Mg2Sn from first-principles calculations
WC Hu, Y Liu, XW Hu, DJ Li, XQ Zeng… - Philosophical …, 2015 - Taylor & Francis
Using first-principles calculations, we predict mechanical and thermodynamic properties of
both Mg17Al12 and Mg2Sn precipitates in Mg–Al–Sn alloys. The elastic properties including …
both Mg17Al12 and Mg2Sn precipitates in Mg–Al–Sn alloys. The elastic properties including …
The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure
In the framework of density functional theory, the structural, lattice dynamical and
thermodynamical properties of the C15-type of Al2Ca and Al2Mg compounds are …
thermodynamical properties of the C15-type of Al2Ca and Al2Mg compounds are …
Theoretical predictions of the structural, mechanical and lattice dynamical properties of XW2 (X = Zr, Hf) Laves phases
We have investigated the structural, mechanical and lattice dynamical properties of ZrW2
and HfW2 compounds in cubic C15 (space group Fd-3m), hexagonal C14 (space group …
and HfW2 compounds in cubic C15 (space group Fd-3m), hexagonal C14 (space group …