Spin−Orbit Effects, VSEPR Theory, and the Electronic Structures of Heavy and Superheavy Group IVA Hydrides and Group VIIIA Tetrafluorides. A Partial Role Reversal for Elements 114 and 118

1999 ◽  
Vol 103 (3) ◽  
pp. 402-410 ◽  
Author(s):  
Clinton S. Nash ◽  
Bruce E. Bursten
Keyword(s):  
Electronic Structures ◽  
Role Reversal ◽  
Spin Orbit ◽  
Group Iva

Two-Dimensional Electronic Structures in Layered Oxychalcogenide Semiconductors, LaCuOCh (Ch=S, Se, Te) and La2CdO2Se2

2004 ◽  
Vol 811 ◽  
Author(s):  
Toshio Kamiya ◽  
Kazushige Ueda ◽  
Hidenori Hiramatsu ◽  
Hiromichi Ohta ◽  
Masahiro Hirano ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Two Dimensional ◽  
Optical Absorption Spectra ◽  
Excitonic Absorption ◽  
Dimensional Network ◽  
Optical And Electronic Properties ◽  
Valence Bands

ABSTRACTElectronic structures of layered oxychalcogenides, LaCuOCh (Ch=S, Se, Te) and La2CdO2Se2, were studied using ab-initio band calculations in relation to their optical and electronic properties. It was found that the dispersions of the top valence bands are much smaller in Γ-Z direction than in Γ-X direction, indicating that the electronic structure is highly two-dimensional, and that holes are confined in the CuCh or CdSe layers. The two-dimensional electronic structure is supported experimentally by staircase-like structure observed in optical absorption spectra at 10 K associated with two excitonic absorption peaks split by spin-orbit interaction of Ch ions. La2CdO2Se2has the largest bandgap due to the two-dimensional network structure of CdSe tetrahedra.

Spin-orbit effects on electronic structures nearEFfor Nb(001)

1993 ◽  
Vol 47 (16) ◽  
pp. 10671-10674 ◽  
Author(s):  
B.-S. Fang ◽  
W.-S. Lo ◽  
H.-H. Chen
Keyword(s):  
Electronic Structures ◽  
Spin Orbit

A Tight-Binding Theory of the Electronic Structures for Rhombohedral Semimetals and Sb/GaSb, Sb/AlSb Superlattices

1993 ◽  
Vol 325 ◽  
Author(s):  
J.H. Xu ◽  
E.G. Wang ◽  
C.S. Ting ◽  
W.P. Su
Keyword(s):  
Electronic Structures ◽  
Tight Binding ◽  
Interface State ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Tight Binding Model ◽  
Binding Theory ◽  
Binding Parameters ◽  
Binding Model ◽  
Group V

AbstractThe band structures of three group-V semimetals As, Sb, and Bi with rhombohedral A7 symmetry are studied using a second-neighbor tight-binding model including spin-orbit interaction with an sp3s* basis. Then the bulk tight-binding parameters are used to investigate the electronic properties of semimetal-semiconductor superlattices made of alternating (111) layers of Sb and GaSb or AlSb. It is found that the band gap can be adjustable depending primarily on the thickness of the Sb layers. An interface state is observed in the region of the gap.

GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO3 compound with spin–orbit coupling

2016 ◽  
Vol 30 (12) ◽  
pp. 1650078 ◽  
Author(s):  
Sandeep Chettri ◽  
D. P. Rai ◽  
A. Shankar ◽  
R. Khenata ◽  
M. P. Ghimire ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Orbit Coupling ◽  
Full Potential ◽  
Potential Candidate ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Thermoelectric Efficiency ◽  
Generalized Gradient

The electronic, thermoelectric, optical, and magnetic properties of the samarium aluminate (SmAlO3) compound is studied using the spin-polarized full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The exchange and correlation potential is treated with the generalized gradient approximation (GGA) and the Coulomb repulsion ([Formula: see text] Ry) has been calculated theoretically and was used for the GGA[Formula: see text] based approximated electronic structures. Additionally, the modified Becke–Johnson (mBJ) potential was also utilized along with the GGA[Formula: see text] approach for the calculation of the band gap. On the other hand, the optical properties were analyzed with the mBJ[Formula: see text] results and the thermoelectric properties were explained on the basis of the electronic structures and density of states (DOS) with a thermoelectric efficiency of 0.66 at 300 K. The minimum reflectivity at 1.13 eV (which was equal to 1.097 [Formula: see text]m) was found to be in agreement with the experimental results. Further refinements in the electronic structures were obtained by adding the spin–orbit coupling (SOC) interactions to the GGA[Formula: see text] approach, which was then combined with the mBJ approximations. Hence, a conclusion using the combined mBJ[Formula: see text]SOC study indicates that the SmAlO3 compound is a potential candidate for both thermoelectric as well as magnetic devices.

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).

Spin and Spin-orbit Coupling Effects in Nickel-based Superalloys: A First-principles Study on Ni3Al Doped with Ta/W/Re

2021 ◽  
Author(s):  
Liping Liu ◽  
Jin Cao ◽  
Wei Guo ◽  
Chongyu Wang
Keyword(s):  
Electronic Structures ◽  
Formation Energy ◽  
Orbit Coupling ◽  
Heavy Elements ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Spin Effects ◽  
Element Doping ◽  
Spin Polarized ◽  
Necessary And Sufficient

Abstract Heavy elements (X = Ta/W/Re) play an important role in the performance of superalloys, which enhance the strength, anti-oxidation, creep resistance, and anti-corrosiveness of alloy materials in a high-temperature environment. In the present research, the heavy element doping effects in FCC-Ni (γ) and Ni3Al (γ') systems are investigated in terms of their thermodynamic and mechanical properties, as well as electronic structures. The lattice constant, bulk modulus, elastic constant, and dopant formation energy in non-spin, spin polarized, and spin-orbit coupling (SOC) calculations are compared. The results show that the SOC effects are important in accurate electronic structure calculations for alloys with heavy elements. We find that including spin for both γ and γ' phases is necessary and sufficient for most cases, but the dopant formation energy is sensitive to different spin effects, for instance, in the absence of SOC, even spin-polarized calculations give 1% to 9% variance in the dopant formation energy in our model. Electronic structures calculations indicate that spin polarization causes a split in the metal d states, and SOC introduces a variance in the spin-up and spin-down states of the d states of heavy metals and reduces the magnetic moment of the system.

scholarly journals Revisiting the Electronic Structures and Phonon Properties of Thermoelectric Antimonide-Tellurides: Spin–Orbit Coupling Induced Gap Opening in ZrSbTe and HfSbTe

Crystals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 917
Author(s):  
Souraya Goumri-Said ◽  
Tahani A. Alrebdi ◽  
Engin Deligoz ◽  
Haci Ozisik ◽  
Mohammed Benali Kanoun
Keyword(s):  
Thermoelectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory ◽  
Gap Opening ◽  
Dynamical Properties ◽  
Phonon Properties

We report theoretical studies based on density functional theory within spin-orbit coupling to explore electronic structures, lattice dynamical properties of ZrSbTe and HfSbTe. With spin−orbit coupling included, our findings reveal that ZrSbTe and HfSbTe exhibit a semiconducting behavior with narrow indirect band gaps of 0.10 eV, and 0.15 eV, respectively. Besides, the lattice dynamical properties revealed that the explored materials based on antimonide−tellurides are dynamically stable. On the basis of electronic structures, the thermoelectric properties were computed using the Landauer-Buttiker formula by considering both electron and phonon contributions in the transport properties calculation. We employed Green’s-function method based on the Green-Kubo-Mori formula, where the thermoelectric properties such as the electrical conductivity σ and thermopower α were estimated in terms of the correlation functions. The present work could be viewed as a significant amendment of the electronic nature of ZrSbTe and HfSbTe that were reported to be metallic in literature.

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