scholarly journals Spin splitting and spin Hall conductivity in buckled monolayers of group 14: First-principles calculations

2021 ◽  
Vol 104 (11) ◽  
Author(s):  
S. M. Farzaneh ◽  
Shaloo Rakheja
Keyword(s):  
First Principles ◽  
Hall Conductivity ◽  
Spin Splitting ◽  
First Principles Calculations ◽  
Group 14 ◽  
Spin Hall Conductivity

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

scholarly journals Spin–valley Hall phenomena driven by Van Hove singularities in blistered graphene

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
M. Umar Farooq ◽  
Arqum Hashmi ◽  
Tomoya Ono ◽  
Li Huang
Keyword(s):  
First Principles ◽  
Opposite Sign ◽  
Spin Splitting ◽  
First Principles Calculations ◽  
Van Hove Singularities ◽  
Spin Degree ◽  
Hall Effects ◽  
Back Scattering ◽  
Structural Deformations ◽  
Spin Momentum

AbstractUsing first-principles calculations, we investigate the possibility of realizing valley Hall effects (VHE) in blistered graphene sheets. We show that the Van Hove singularities (VHS) induced by structural deformations can give rise to interesting spin–valley Hall phenomena. The broken degeneracy of spin degree of freedom results in spin-filtered VH states and the valley conductivity have a Hall plateau of ±e2/2h, while the blistered structures with time-reversal symmetry show the VHE with the opposite sign of $$\sigma _{xy}^{K/K^{\prime}}$$ σ x y K / K ′ (e2/2h) in the two valleys. Remarkably, these results show that the distinguishable chiral valley pseudospin state can occur even in the presence of VHS induced spin splitting. The robust chiral spin–momentum textures in both massless and massive Dirac cones of the blistered systems indicate significant suppression of carrier back-scattering. Our study provides a different approach to realize spin-filtered and spin-valley contrasting Hall effects in graphene-based devices without any external field.

Nitrogen-induced magnetism in stannates from first-principles calculations

2016 ◽  
Vol 30 (32) ◽  
pp. 1650236
Author(s):  
Wen-Zhi Xiao ◽  
Bo Meng ◽  
Hai-Qing Xu ◽  
Qiao Chen ◽  
Ling-Ling Wang
Keyword(s):  
Magnetic Properties ◽  
Spin Polarization ◽  
First Principles ◽  
Short Range ◽  
Formation Energy ◽  
Spin Splitting ◽  
Coupling Mechanism ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Perovskite Type

First-principles calculations have been used to comparatively investigate electronic and magnetic properties of nitrogen-doped (N-doped) nonmagnetic semiconductor perovskite-type stannate (MSnO3, M = Ca, Sr, Ba). A total magnetic moment of 1.0 [Formula: see text] induced by N is found in MSnO3 supercell with one N dopant. The spontaneous polarization mainly originates from spin splitting on [Formula: see text] state of N. The medium-sized formation energy shows that the N-doped MSnO3 can be realized experimentally under the metal-rich environments, but the clustering tendency and short-range coupling imply that the stannate matrices are unsuitable for magnetizing by substituting N for O. Our study offers a fresh sight of spontaneous spin polarization in [Formula: see text] magnetism. The FM coupling in N-doped MSnO3 should be attributed to the hole-mediated [Formula: see text]–[Formula: see text] coupling mechanism.

The electronic structure and spin–orbit-induced spin splitting in antimonene with vacancy defects

RSC Advances ◽  
2016 ◽  
Vol 6 (70) ◽  
pp. 66140-66146 ◽  
Author(s):  
Lifang Yang ◽  
Yan Song ◽  
Wenbo Mi ◽  
Xiaocha Wang
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
First Principles ◽  
Spin Splitting ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Vacancy Defects

We study the geometric, electronic properties, and spin splitting in monovacancy (MV) and divacancy (DV) antimonene with five different models using first-principles calculations.

scholarly journals Prediction of crossing nodal-lines and large intrinsic spin Hall conductivity in topological Dirac semimetal Ta3As family

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Wenjie Hou ◽  
Jian Liu ◽  
Xi Zuo ◽  
Jian Xu ◽  
Xueying Zhang ◽  
...  
Keyword(s):  
Fermi Level ◽  
Hall Conductivity ◽  
Spin Orbit Coupling ◽  
First Principles Calculations ◽  
Practical Applications ◽  
Nodal Lines ◽  
Dirac Semimetal ◽  
Topological Semimetals ◽  
The Ideal ◽  
Spin Hall Conductivity

AbstractTopological insulators (TIs) are considered as ideal platforms for generating large spin Hall conductivity (SHC), however, the bulk carrier problem, which is unavoidable in TIs, hinders their practical applications. Recently, topological semimetals (TSMs) have been proposed to achieve large SHC to replace TIs. However, the ideal TSM candidates with large SHC are still lacking. In terms of first-principles calculations, we predict that Ta3As family compounds exhibit complex crossing nodal-lines (CNL) properties in absence of the spin-orbit coupling (SOC). However, they transfer to Dirac TSMs under the influence of strong SOC, and present large SHC around Fermi level in particular. Remarkably, the SHC value of Ta3Y (Y = As, Sb, Bi) is around 1500–1700 $$(\hbar /e)({\mathrm{{\Omega}}} \cdot {\mathrm{cm}})^{ - 1}$$ ( ħ / e ) ( Ω ⋅ cm ) − 1 , which is comparable to noble metal Pt and much larger than TIs, Weyl TSMs, and 4d/5d transition metals. Our work not only suggests a kind of TSM family with interesting Dirac CNL around Fermi level, but also paves the way for searching large intrinsic SHC materials in complex CNL TSM systems.

scholarly journals Strain-induced conduction-band spin splitting in GaAs from first-principles calculations

2008 ◽  
Vol 78 (7) ◽  
Author(s):  
Athanasios N. Chantis ◽  
Manuel Cardona ◽  
Niels E. Christensen ◽  
Darryl L. Smith ◽  
Mark van Schilfgaarde ◽  
...  
Keyword(s):  
Conduction Band ◽  
First Principles ◽  
Spin Splitting ◽  
First Principles Calculations

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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