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 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.

First-Principles Investigations on Structural, Elastic, and Thermodynamic Properties of Ce-La Alloys Under High Pressure

2014 ◽  
Vol 69 (1-2) ◽  
pp. 52-60
Author(s):  
Li-Qin Zhang ◽  
Yan Cheng ◽  
Zhen-Wei Niu ◽  
Guang-Fu Ji
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Debye Model ◽  
First Principles Calculations ◽  
Charge Densities

The structural stability, thermodynamic, elastic, and electronic properties of cerium (Ce)- lanthanum (La) alloys were investigated for different Ce/La ratios under pressure by first-principles calculations using on-the-fly (OTF) pseudopotential and general gradient approximation (GGA). The ground-state properties of lanthanum and cerium obtained by minimizing the total energy agree favourably with other work.We derived the elastic constants, bulk modulus, and shear modulus of the La-Ce alloys for different Ce/La ratios. Using the quasi-harmonic Debye model, the thermodynamic properties of the La-Ce alloys including the thermal expansion coefficient α and heat capacity Cv are successfully obtained in the temperature range from 0 K to 1000 K. Furthermore, the electronic properties such as density of states and charge densities were also studied.

SPIN-ORBIT COUPLING IN GRAPHENE UNDER UNIAXIAL STRAIN: TIGHT-BINDING APPROACH AND FIRST-PRINCIPLES CALCULATIONS

2011 ◽  
Vol 25 (11) ◽  
pp. 823-830 ◽  
Author(s):  
BAIHUA GONG ◽  
XIN-HUI ZHANG ◽  
ER-HU ZHANG ◽  
SHENG-LI ZHANG
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tight Binding ◽  
Uniaxial Strain ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Binding Model ◽  
Tight Binding Approximation

Tuning the spin-orbit coupling (SOC) in graphene is highly desired for its application in spintronics. In this paper, we calculated the band gap induced by SOC in graphene under uniaxial strain from a tight-binding model, and found that the band gap has a monotonic increasing dependence on the strain in the range of -20% to 15%. Our results suggest that strain can be used as a reversible and controllable way to tune the SOC in graphene. First-principles calculations were performed, confirming the results of tight-binding approximation.

Thermoelectric properties of half-Heusler ZrNiPb by using first principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47953-47958 ◽  
Author(s):  
San-Dong Guo
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

We investigate the electronic structures and thermoelectric properties of a recently synthesized half-Heusler ZrNiPb compound by using a generalized gradient approximation (GGA) and GGA plus spin–orbit coupling (GGA + SOC).

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