Ternary Weyl semimetal NbIrTe4 proposed from first-principles calculation

2017 ◽  
Vol 96 (2) ◽  
Author(s):  
Lei Li ◽  
Huan-Huan Xie ◽  
Jing-Sheng Zhao ◽  
Xiao-Xiong Liu ◽  
Jian-Bo Deng ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Weyl Semimetal

Anisotropic thermal transport in Weyl semimetal TaAs: a first principles calculation

2016 ◽  
Vol 18 (25) ◽  
pp. 16709-16714 ◽  
Author(s):  
Tao Ouyang ◽  
Huaping Xiao ◽  
Chao Tang ◽  
Ming Hu ◽  
Jianxin Zhong
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
First Principles Calculation ◽  
Weyl Semimetal ◽  
Anisotropic Thermal Conductivity

Distinct anisotropic thermal conductivity is observed in the Weyl semimetal TaAs.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Wei Luo ◽  
Yuma Nakamura ◽  
Jinseon Park ◽  
Mina Yoon
Keyword(s):  
Tight Binding ◽  
Three Dimensional ◽  
Interlayer Coupling ◽  
First Principles Calculation ◽  
Optimization Approach ◽  
Binding Model ◽  
Nodal Lines ◽  
Weyl Semimetal ◽  
Topological Quantum ◽  
First Time

AbstractRecent experiments identified Co3Sn2S2 as the first magnetic Weyl semimetal (MWSM). Using first-principles calculation with a global optimization approach, we explore the structural stabilities and topological electronic properties of cobalt (Co)-based shandite and alloys, Co3MM’X2 (M/M’ = Ge, Sn, Pb, X = S, Se, Te), and identify stable structures with different Weyl phases. Using a tight-binding model, for the first time, we reveal that the physical origin of the nodal lines of a Co-based shandite structure is the interlayer coupling between Co atoms in different Kagome layers, while the number of Weyl points and their types are mainly governed by the interaction between Co and the metal atoms, Sn, Ge, and Pb. The Co3SnPbS2 alloy exhibits two distinguished topological phases, depending on the relative positions of the Sn and Pb atoms: a three-dimensional quantum anomalous Hall metal, and a MWSM phase with anomalous Hall conductivity (~1290 Ω−1 cm−1) that is larger than that of Co2Sn2S2. Our work reveals the physical mechanism of the origination of Weyl fermions in Co-based shandite structures and proposes topological quantum states with high thermal stability.

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