Strong anisotropic nodal lines in the TiBe family

2019 ◽  
Vol 21 (16) ◽  
pp. 8402-8407 ◽  
Author(s):  
Z. C. Zou ◽  
P. Zhou ◽  
Z. S. Ma ◽  
L. Z. Sun
Keyword(s):  
First Principles ◽  
Energy Band ◽  
Model Analysis ◽  
The Body ◽  
Low Energy ◽  
First Principles Calculations ◽  
Body Centered Cubic ◽  
Band Structures ◽  
Nodal Lines

Using first-principles calculations and k·p model analysis, we find that Dirac nodal lines (DNLs) exist in low energy band structures of real materials of the body-centered cubic TiBe family.

scholarly journals Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽  
2021 ◽  
Author(s):  
Sergio Bravo ◽  
M. Pacheco ◽  
V. Nuñez ◽  
J. D. Correa ◽  
Leonor Chico
Keyword(s):  
First Principles ◽  
Optical Response ◽  
Symmetry Analysis ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

The Role of Phase Stability in Ductile, Ordered B2 Intermetallics

2006 ◽  
Vol 980 ◽  
Author(s):  
James R. Morris ◽  
Yiying Ye ◽  
Maja Krcmar ◽  
Chong Long Fu
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Tensile Ductility ◽  
Stacking Faults ◽  
Low Energy ◽  
First Principles Calculations ◽  
Phase Competition ◽  
Transformation Pathway ◽  
Shape Memory Materials

AbstractWe discuss the underlying atomistic mechanism for experimentally observed large tensile ductility in various strongly ordered B2 intermetallic compounds. First-principles calculations demonstrate that all of the compounds exhibit little energy differences between the B2, B27 and B33 phases. These calculations relate observations of ductility in YAg, YCu and ZrCo to shape-memory materials including NiTi. One transformation pathway between the B2 and B33 phases establishes a connection between this phase competition, and stacking faults on the {011}B2 plane. The low energy of such a stacking fault will lead to splitting of the b=<100> dislocations into b/2 partials, observed in ZrCo, TiCo, and in the B19' phase of NiTi. Calculations demonstrate that this pathway is competitive with the traditional pathway for NiTi.

First-Principles Calculations of Elastic Properties of HoBi and ErBi

2013 ◽  
Vol 664 ◽  
pp. 672-676
Author(s):  
De Ming Han ◽  
Gang Zhang ◽  
Li Hui Zhao
Keyword(s):  
Shear Modulus ◽  
Physical Properties ◽  
Bulk Modulus ◽  
Elastic Properties ◽  
Lattice Constant ◽  
Elastic Constants ◽  
First Principles ◽  
Energy Band ◽  
First Principles Calculations ◽  
Future Work

We present first-principles investigations on the elastic properties of XBi (X=Ho, Er) compounds. Basic physical properties, such as lattice constant, elastic constants (Cij), isotropic shear modulus (G), bulk modulus (B), Young’s modulus (Y), Poisson’s ratio (υ), and Anisotropy factor (A) are calculated. The calculated energy band structures show that the two compounds possess semi-metallic character. We hope that these results would be useful for future work on two compounds.

Low energy structures of lithium-ion battery materials Li(MnxNixCo1−2x)O2 revealed by first-principles calculations

2013 ◽  
Vol 103 (5) ◽  
pp. 053903 ◽  
Author(s):  
ShunLi Shang ◽  
Yi Wang ◽  
William Y. Wang ◽  
Huazhi Fang ◽  
Zi-Kui Liu
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
Low Energy ◽  
First Principles Calculations ◽  
Battery Materials

Magnetism of elemental two-dimensional metals

2021 ◽  
Vol 9 (13) ◽  
pp. 4554-4561
Author(s):  
Yinti Ren ◽  
Liang Hu ◽  
Yangfan Shao ◽  
Yijian Hu ◽  
Li Huang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Coordination Number ◽  
First Principles ◽  
Energy Band ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Out Of Plane ◽  
D Orbitals

The magnetic properties of 45 2D metals are explored using first-principles calculations. Of the 45 2D metals, 18 are found to be magnetic due to a coordination number decrease and the energy band narrowing of the out-of-plane d orbitals.

Contrastive band gap engineering of strained graphyne nanoribbons with armchair and zigzag edges

RSC Advances ◽  
2015 ◽  
Vol 5 (73) ◽  
pp. 59344-59348 ◽  
Author(s):  
Xin Cong ◽  
Yiming Liao ◽  
Qiji Peng ◽  
Yidan Yang ◽  
Chuan Cheng ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Band Structures ◽  
Band Gap Engineering

By using first-principles calculations, the band structures of graphyne nanoribbons with armchair (a-GNRs) and zigzag (z-GNRs) edges under various strains are investigated.

Fe–Si networks in Na2FeSiO4 cathode materials

2016 ◽  
Vol 18 (34) ◽  
pp. 23916-23922 ◽  
Author(s):  
P. Wu ◽  
S. Q. Wu ◽  
X. Lv ◽  
X. Zhao ◽  
Z. Ye ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Crystal Structures ◽  
Cathode Materials ◽  
First Principles ◽  
Low Energy ◽  
Adaptive Genetic Algorithm ◽  
First Principles Calculations ◽  
Network Search ◽  
Algorithm Search

Using a combination of adaptive genetic algorithm search, motif-network search scheme and first-principles calculations, we have systematically studied the low-energy crystal structures of Na2FeSiO4.

Polyimide Electronic Structural and Optical Properties from First Principles Calculations

2011 ◽  
Vol 694 ◽  
pp. 597-601
Author(s):  
Jia Qi Lin ◽  
Jing Leng ◽  
Ming Hui Xia ◽  
Jun Hui Shi ◽  
Qing Guo Chi
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Spectral Characteristics ◽  
Energy Band Structure ◽  
First Principles Calculations ◽  
Structural And Optical Properties ◽  
The Relationship

The electronic structural and optical properties of Polyimide (PI) are studied by first principle method of density theory. It is shown that molecules orbit contribution of PI is derived from carbon 2p orbital and oxygen 2p orbital, respectively,and the band gap from the energy band structure is much smaller than that of the experimental value. It is also found that the band gap calculated from the absorption edge of absorption spectra is in agreement with the result of the energy band structure. Furthermore, the relationship between the formation of dielectric function peaks and other spectral characteristics is interpreted.

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