Investigation of biaxial strain behavior and phonon-limited mobility for γ graphyne: First-principles calculation

2021 ◽  
Vol 130 (19) ◽  
pp. 195703
Author(s):  
Ye Su ◽  
Shuo Cao ◽  
Li-Bin Shi ◽  
Ping Qian
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Biaxial Strain ◽  
Limited Mobility ◽  
Strain Behavior

First-principles calculation of phonon-limited mobility in planar T graphene

2020 ◽  
Vol 322 ◽  
pp. 114064
Author(s):  
Dongxu Li ◽  
Liwei Jiang ◽  
Mingfeng Zhu ◽  
Yisong Zheng
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Limited Mobility

Effect of strain on the magnetism of Fe-doped MoTe2 monolayer

2019 ◽  
Vol 33 (25) ◽  
pp. 1950304 ◽  
Author(s):  
Murong Zhang ◽  
Xiaojun Wang ◽  
Xin Wang ◽  
Ying Wang ◽  
Mingyan Wei ◽  
...  
Keyword(s):  
Density Of States ◽  
Magnetic Moment ◽  
First Principles ◽  
Tensile Strain ◽  
Compressive Strain ◽  
First Principles Calculation ◽  
Biaxial Strain

First-principles calculation has been performed to investigate the effect of strain on the magnetic moment of Fe-doped MoTe2 monolayer. Our results show that the Fe-doped MoTe2 monolayer is semiconductor with the magnetic moment of 2.037 [Formula: see text]. By analyzing the density of states, we find that the magnetic moment is mainly contributed by the Fe atom. When the biaxial strain is applied along the layer, the results show that the magnetic moment is almost unchanged when the compressive strain is under 5% and tensile strain is under 7%. However, as the strain increases, the magnetic moment decreases to almost zero with compressive strain larger than 7%, and the magnetic moment begins to increase with the tensile strain larger than 8%, which indicates the different effects of compressive strain and tensile strain on the magnetism of Fe-doped MoTe2.

scholarly journals Strain sensitivity of band structure and electron mobility in perovskite BaSnO3: first-principles calculation

RSC Advances ◽  
2019 ◽  
Vol 9 (25) ◽  
pp. 14072-14077 ◽  
Author(s):  
Yaqin Wang ◽  
Runqing Sui ◽  
Mei Bi ◽  
Wu Tang ◽  
Sude Ma
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Band Structure ◽  
Electron Mobility ◽  
First Principles ◽  
Structure Calculation ◽  
First Principles Calculation ◽  
Strain Sensitivity ◽  
Biaxial Strain ◽  
Electron Effective Mass

A first-principles electronic structure calculation is utilized to contrastively investigate the crystal structure, band structure, electron effective mass and mobility of perovskite BaSnO3 under hydrostatic and biaxial strain.

Electronic properties of monolayer molybdenum dichalcogenides under strains

2015 ◽  
Vol 1726 ◽  
Author(s):  
J. Sugimoto ◽  
K. Shintani
Keyword(s):  
First Principles ◽  
Tensile Strain ◽  
Compressive Strain ◽  
Band Gaps ◽  
First Principles Calculation ◽  
Honeycomb Lattice ◽  
Biaxial Strain ◽  
Electronic Band ◽  
Zigzag Direction ◽  
Electronic Band Structures

ABSTRACTThe electronic band structures of monolayer molybdenum dichalcogenides, MoS2, MoSe2, and MoTe2 under either uniaxial or biaxial strain are calculated using first-principles calculation with the GW method. The imposed uniaxial strain is in the zigzag direction in the honeycomb lattice whereas the imposed biaxial strain is in the zigzag and armchair directions. It is found that the band gaps of these dichalcogenides almost linearly increase with the decrease of the magnitude of compressive strain, reach their maxima at some compressive strain, and then decrease almost linearly with the increase of tensile strain. It is also found their maximum band gaps are direct bandgaps.

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

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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