Electronic structure of La (0001) thin films on W (110) studied by photoemission spectroscopy and first principle calculations

2020 ◽  
Vol 63 (6) ◽  
Author(s):  
XingYu Ji ◽  
QiuYun Chen ◽  
XinChun Lai ◽  
Li Huang ◽  
ShiYong Tan
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Photoemission Spectroscopy ◽  
First Principle ◽  
First Principle Calculations

scholarly journals Stability and the Electronic Structure of XB2 (X = Pt, Ir, Pd, Rh, Os) Diborides

2017 ◽  
Vol 54 (4) ◽  
pp. 49-57
Author(s):  
A.I. Popoola ◽  
A.Y. Odusote ◽  
O.E. Ayo-Ojo
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Platinum Group Metal ◽  
First Principle ◽  
Boron Addition ◽  
Superhard Materials ◽  
Electronic Density ◽  
First Principle Calculations ◽  
Structural And Electronic Properties ◽  
Metal Diborides

AbstractFirst-principle calculations have been performed to investigate the structural and electronic properties of platinum group metal diborides in the stoichiometry XB2(X = Pt, Ir, Pd, Rh, Os). All investigated compounds have shown to belong to the orthorhombicPmmn space group rather than theC2/m previously predicted in some of the compositions. Compressibility will reduce with boron addition in Pt, Pd and Rh, but will increase with boron addition into Ir and Os. The electronic density of states show that all the compounds are metals, with PtB2, PdB2and OsB2being potentially incompressible and superhard materials.

Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 3480-3486 ◽  
Author(s):  
Lili Sun ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Dandan Yu ◽  
Yinghua Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Infrared Region ◽  
First Principle ◽  
Fe Doping ◽  
Visible Absorption ◽  
First Principle Calculations

The Fe doping can increase the visible absorption of SnS2 and extend the absorption into the infrared region.

Stability of the Pd-Co-Ni-Cu-P Metallic Glasses

2007 ◽  
Vol 1048 ◽  
Author(s):  
Daisuke Fukamaki ◽  
Tsunehiro Takeuchi ◽  
Masashi Hasegawa ◽  
Kazuo Soda ◽  
Hirokazu Sato ◽  
...  
Keyword(s):  
Activation Energy ◽  
Thermal Analysis ◽  
Free Energy ◽  
Electronic Structure ◽  
Metallic Glass ◽  
Internal Energy ◽  
Metallic Glasses ◽  
Photoemission Spectroscopy ◽  
First Principle ◽  
Cluster Calculations

AbstractStability of Pd-Co-Ni-Cu-P metallic glass was investigated in terms of free energy using first principle cluster calculations, thermal analysis, and photoemission spectroscopy measurements. We found that the internal energy of the Pd-based metallic glasses is dominated by the electronic structure near the Fermi level. The analyses on the electronic structure and local atomic arrangements indicate that the substitution of cobalt or a hypothetical atom Co0.5Cu0.5 for nickel in the Pd40Ni40P20 metallic glass decreases the free energy of the Pd-Ni-P metallic glass by increasing entropy without altering significantly internal energy. On the basis of the idea mentioned above, we prepared Pd28Co24Ni24P24, Pd25Co25Ni25P25 and Pd40Co40/3Ni40/3Cu40/3P20 metallic glasses. These metallic glasses certainly showed the nearly highest TX, which directly reflect the activation energy against crystallization, among the Pd-based metallic glasses ever reported.

Stability and electronic structure of BiFeO3 (111) polar surfaces by first-principle calculations

2009 ◽  
Vol 373 (27-28) ◽  
pp. 2374-2381 ◽  
Author(s):  
L. Zhu ◽  
K.L. Yao ◽  
Z.L. Liu ◽  
D.H. Zhang
Keyword(s):  
Electronic Structure ◽  
First Principle ◽  
First Principle Calculations ◽  
Polar Surfaces
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