First-principles calculations of spin-orbit splittings in solids using nonlocal separable pseudopotentials

1993 ◽  
Vol 47 (8) ◽  
pp. 4238-4243 ◽  
Author(s):  
L. A. Hemstreet ◽  
C. Y. Fong ◽  
J. S. Nelson
Keyword(s):  
First Principles ◽  
Spin Orbit ◽  
First Principles Calculations

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

scholarly journals Spin-orbit gap of graphene: First-principles calculations

2007 ◽  
Vol 75 (4) ◽  
Author(s):  
Yugui Yao ◽  
Fei Ye ◽  
Xiao-Liang Qi ◽  
Shou-Cheng Zhang ◽  
Zhong Fang
Keyword(s):  
First Principles ◽  
Spin Orbit ◽  
First Principles Calculations

scholarly journals The effect of spin orbit interaction on the physical properties of LaTSi3 (T = Ir, Pd, and Rh): First-principles calculations

2017 ◽  
Vol 121 (19) ◽  
pp. 193904 ◽  
Author(s):  
H. Y. Uzunok ◽  
H. M. Tütüncü ◽  
G. P. Srivastava ◽  
E. İpsara ◽  
A. Baṣoǧlu
Keyword(s):  
Physical Properties ◽  
First Principles ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Spin Orbit Interaction

scholarly journals Interfacial charge-transfer Mott state in iridate–nickelate superlattices

2019 ◽  
Vol 116 (40) ◽  
pp. 19863-19868 ◽  
Author(s):  
Xiaoran Liu ◽  
Michele Kotiuga ◽  
Heung-Sik Kim ◽  
Alpha T. N’Diaye ◽  
Yongseong Choi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Degrees Of Freedom ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Experimental Characterization ◽  
Large Crystal ◽  
Interfacial Charge Transfer ◽  
Interfacial Charge

We investigate SrIrO3/LaNiO3 superlattices in which we observe a full electron transfer at the interface from Ir to Ni, triggering a massive structural and electronic reconstruction. Through experimental characterization and first-principles calculations, we determine that a large crystal field splitting from the distorted interfacial IrO6 octahedra surprisingly dominates over the spin–orbit coupling and together with the Hund’s coupling results in the high-spin (S = 1) configurations on both the Ir and Ni sites. This demonstrates the power of interfacial charge transfer in coupling lattice, charge, orbital, and spin degrees of freedom, opening fresh avenues of investigation of quantum states in oxide superlattices.

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.

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