scholarly journals Modulation of electronic properties from stacking orders and spin-orbit coupling for 3R-type MoS2

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Xiaofeng Fan ◽  
W. T. Zheng ◽  
Jer-Lai Kuo ◽  
David J. Singh ◽  
C.Q. Sun ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

scholarly journals 5f Delocalization of Bulk FCC Americium and the (111) Surface: A FP-LAPW Electronic Structure Study

2005 ◽  
Vol 893 ◽  
Author(s):  
Da Gao ◽  
Asok K Ray
Keyword(s):  
Electronic Properties ◽  
Local Density ◽  
Structure Study ◽  
Orbit Coupling ◽  
Full Potential ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Generalized Gradient ◽  
Quantum Size ◽  
Ferromagnetic Ground State

AbstractThe electronic properties of bulk fcc americium and the (111) surface have been investigated with the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K suite of programs The study is carried out for the anti-ferromagnetic ground state of Am at different levels of theory: (1) scalar-relativity vs. full-relativity; (2) local-density approximation (LDA) vs. generalized-gradient approximation (GGA). Our results indicate that spin orbit coupling plays an important role in determining the electronic properties of both bulk fcc americium and the (111) surface. In general, LDA is found to give a higher total energy compared to GGA results. The spin orbit coupling shows a similar effect on the surface calculations regardless of the model, GGA versus LDA. The 5f localized-delocalized transition of americium is employed to explain our results. In addition, the quantum size effects in the surface energies and the work functions of fcc (111) americium ultra thin films (UTF) are also examined.

Electronic structure and spin-orbit coupling in ternary transition metal chalcogenides Cu2TlX 2 (X=Se, Te)

2021 ◽  
Author(s):  
Na Qin ◽  
Xian Du ◽  
Yangyang Lv ◽  
Lu Kang ◽  
Zhongxu Yin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Band Gap ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Metal Chalcogenides ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Metal Chalcogenides

Abstract Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using Angle-Resolved Photoemission Spectroscopy and ab initio calculation, we investigate the electronic structure of Cu2TlX 2 (X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu2TlSe2 to a semimetal in Cu2TlTe2, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.

Stable structures and superconductivity of an At–H system at high pressure

2018 ◽  
Vol 20 (38) ◽  
pp. 24783-24789 ◽  
Author(s):  
Ziji Shao ◽  
Yanping Huang ◽  
Defang Duan ◽  
Yanbin Ma ◽  
Hongyu Yu ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Orbit Coupling ◽  
First Principles Calculation ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Stable Structures

The phase diagram, electronic properties and superconductivity of an At–H system at high pressure are investigated through first principles calculation considering the effect of spin–orbit coupling (SOC).

Electronic properties of PbX3CH3NH3(X = Cl, Br, I) compounds for photovoltaic and photocatalytic applications

2015 ◽  
Vol 17 (3) ◽  
pp. 2199-2209 ◽  
Author(s):  
Sigismund Teunis Alexander George Melissen ◽  
Frédéric Labat ◽  
Philippe Sautet ◽  
Tangui Le Bahers
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interfacial Charge Transfer ◽  
Photovoltaic Materials ◽  
Interfacial Charge ◽  
Photocatalytic Applications ◽  
Transfer Mechanisms

Applying DFT (HSE + spin orbit coupling) computed properties to five perovskites in the PbX3CH3NH3(X = I, Br, Cl) family of photovoltaic materials reveals that they can exhibit several interfacial charge transfer mechanisms.

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