A Lab-scale Spin and Angular Resolved Photoemission Spectroscopy Capability for 2D Valleytronics

MRS Advances ◽  
2016 ◽  
Vol 2 (29) ◽  
pp. 1527-1532 ◽  
Author(s):  
Fabio Bussolotti ◽  
Zheng Zhang ◽  
Hiroyo Kawai ◽  
Kuan Eng Johnson Goh
Keyword(s):  
Band Structure ◽  
Single Crystals ◽  
Layered Materials ◽  
Photoemission Spectroscopy ◽  
Experimental Setup ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Molybdenum Disulphide ◽  
Band Structure Calculations ◽  
Structure Calculations

ABSTRACTWe report on the establishment of a new lab-scale experimental capability for Spin and Angular Resolved Photoemission Spectroscopy (SARPES) for the study of valleytronics related materials. The ARPES capabilities of the system were demonstrated by measurement on gold [Au(111)] and molybdenum disulphide (MoS2) single crystals and the full functionality of the spin detector was also verified. Experimental results are compared with theoretical modeling by ab-initio band structure calculations. We discuss the potential scope of measurement that this experimental setup affords for investigating spin-related properties (e.g. spin-orbit coupling, valley transport, etc.) in layered materials.

scholarly journals An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi

2018 ◽  
Vol 9 ◽  
pp. 1015-1023 ◽  
Author(s):  
Sahar Pakdel ◽  
Mahdi Pourfath ◽  
J J Palacios
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Orbit Coupling ◽  
Basis Sets ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Nodal Structure ◽  
Band Structure Calculations ◽  
Structure Calculations

We present an implementation of spin–orbit coupling (SOC) for density functional theory band structure calculations that makes use of Gaussian basis sets. It is based on the explicit evaluation of SOC matrix elements, both the radial and angular parts. For all-electron basis sets, where the full nodal structure is present in the basis elements, the results are in good agreement with well-established implementations such as VASP. For more practical pseudopotential basis sets, which lack nodal structure, an ad-hoc increase of the effective nuclear potential helps to capture all relevant band structure variations induced by SOC. In this work, the non-relativistic or scalar-relativistic Kohn–Sham Hamiltonian is obtained from the CRYSTAL code and the SOC term is added a posteriori. As an example, we apply this method to the Bi(111) monolayer, a paradigmatic 2D topological insulator, and to mono- and multilayer Sb(111) (also known as antimonene), the former being a trivial semiconductor and the latter a topological semimetal featuring topologically protected surface states.

Electronic structure ofNaxCu1−xIn5S8compounds: X-ray photoemission spectroscopy study and band structure calculations

2008 ◽  
Vol 78 (23) ◽  
Author(s):  
Catherine Guillot-Deudon ◽  
Sylvie Harel ◽  
Arezki Mokrani ◽  
Alain Lafond ◽  
Nicolas Barreau ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Photoemission Spectroscopy ◽  
Spectroscopy Study ◽  
X Ray ◽  
Band Structure Calculations ◽  
Structure Calculations

Test of band structure calculations for Heusler compounds by spin-resolved photoemission spectroscopy

2012 ◽  
Vol 86 (2) ◽  
Author(s):  
M. Kolbe ◽  
S. Chadov ◽  
E. Arbelo Jorge ◽  
G. Schönhense ◽  
C. Felser ◽  
...  
Keyword(s):  
Band Structure ◽  
Photoemission Spectroscopy ◽  
Heusler Compounds ◽  
Band Structure Calculations ◽  
Structure Calculations

Mixed states in RhA1, RhGa, and RhIn studied by photoemission spectroscopy and band-structure calculations

1983 ◽  
Vol 28 (12) ◽  
pp. 6774-6779 ◽  
Author(s):  
B. H. Verbeek ◽  
H. W. A. M. Rompa ◽  
P. K. Larsen ◽  
M. S. Methfessel ◽  
F. M. Mueller
Keyword(s):  
Band Structure ◽  
Photoemission Spectroscopy ◽  
Mixed States ◽  
Band Structure Calculations ◽  
Structure Calculations
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