Clustering and Octet Rule Violation Impact on Band Gap Bowing: Ab Initio Calculation of the Electronic Properties of (GaAs)1−x(Ge2)xAlloys

2011 ◽  
Vol 40 (7) ◽  
pp. 770-772
Author(s):  
Hiroki Kawai ◽  
Giacomo Giorgi ◽  
Koichi Yamashita
Keyword(s):  
Ab Initio ◽  
Band Gap ◽  
Electronic Properties ◽  
Ab Initio Calculation ◽  
Rule Violation ◽  
Octet Rule

The effect of the SnO2 substrate on the band gap and magnetic proprieties of MgH2 ultra-thin films: Ab-initio calculation

2019 ◽  
Vol 127 ◽  
pp. 27-34
Author(s):  
E. Salmani ◽  
M. Rouchdi ◽  
A. Endichi ◽  
E. Benchafia ◽  
H. Ez-Zahraouy ◽  
...  
Keyword(s):  
Thin Films ◽  
Ab Initio ◽  
Band Gap ◽  
Ab Initio Calculation

Structural, elastic and electronic properties of typical NdMgT 4 (T = Co, Ni, Cu) alloys from ab initio calculation

2018 ◽  
Vol 540 ◽  
pp. 38-42 ◽  
Author(s):  
Na Wang ◽  
Wei-bing Zhang ◽  
Bi-yu Tang ◽  
Hai-Tao Gao ◽  
En-jie He ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Calculation ◽  
Cu Alloys

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.

Ab initio calculation of high pressure phases and electronic properties of CuInSe2

2012 ◽  
Vol 152 (9) ◽  
pp. 775-778 ◽  
Author(s):  
Prayoonsak Pluengphon ◽  
Thiti Bovornratanaraks ◽  
Sornthep Vannarat ◽  
Kajornyod Yoodee ◽  
David Ruffolo ◽  
...  
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Calculation

scholarly journals Structural and electronic properties of defects at grain boundaries in CuInSe2

2017 ◽  
Vol 19 (22) ◽  
pp. 14770-14780 ◽  
Author(s):  
R. Saniz ◽  
J. Bekaert ◽  
B. Partoens ◽  
D. Lamoen
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Electronic Properties ◽  
Boundary Plane ◽  
Rule Violation ◽  
Grain Boundary Plane ◽  
Structural And Electronic Properties ◽  
Octet Rule

Octet rule violation near the grain boundary plane is common in Σ3 grain boundaries, with important structural and electronic implications.

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