The electronic structures and ferromagnetism of Fe-doped GaSb: The first-principle calculation study

2017 ◽  
Vol 521 ◽  
pp. 371-375 ◽  
Author(s):  
Xue-ling Lin ◽  
Cao-ping Niu ◽  
Feng-chun Pan ◽  
Huan-ming Chen ◽  
Xu-ming Wang
Keyword(s):  
Electronic Structures ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

The Electronic Structures and Magnetic Properties of Un-doped In2O3: the First-Principle Calculation

2016 ◽  
Vol 29 (6) ◽  
pp. 1533-1537 ◽  
Author(s):  
Xue-ling Lin ◽  
Zhi-peng Chen ◽  
Hua Gao ◽  
Feng-chun Pan ◽  
Xu-ming Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

The Electronic Structures and Ferromagnetism of Cu-Doped ZnO: the First-Principle Calculation Study

2017 ◽  
Vol 31 (7) ◽  
pp. 2103-2110 ◽  
Author(s):  
Feng-chun Pan ◽  
Xue-ling Lin ◽  
Juan Li ◽  
Ling Ma ◽  
Liang-cai Ma ◽  
...  
Keyword(s):  
Electronic Structures ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Doped Zno

First-Principle Calculation on Lithium Insertion of NiSn3Sb4 Alloy

2011 ◽  
Vol 268-270 ◽  
pp. 881-885
Author(s):  
Yan Ling Li ◽  
Qiang Ru
Keyword(s):  
Plane Wave ◽  
Electronic Structures ◽  
Volume Expansion ◽  
First Principle ◽  
Lithium Insertion ◽  
Extraction Mechanism ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Intense Electron ◽  
Formation Energies

The first-principle calculation method with plane-wave basis and pseudo-potentials was employed to investigate the intercalation/extraction mechanism of lithium in NiSn3Sb4. The insertion/substitution formation energies and the electronic structures of NiSn3Sb4 as well as its lithiated products were studied in order to research the migration path of lithium intercalation. The results show that lithium would firstly occupy interstitial sites, then Ni and Sn atoms are replaced gradually by additional lithium. The dissociated Ni atom can relieve the volume expansion and improve the recycling performance of the crystal. It can be also found that as lithium atoms insert into host material, intense electron transport from Li2s to Sn5p and Sb5p occurs at the Fermi level.

Internal Geometric and Electronic Structures of Natural Bornite Crystal

2013 ◽  
Vol 368-370 ◽  
pp. 747-751 ◽  
Author(s):  
Jiu Shuai Deng ◽  
Shu Ming Wen ◽  
Dan Liu ◽  
Shao Jun Bai ◽  
Qin Bo Cao
Keyword(s):  
Density Function ◽  
Electronic Structures ◽  
Function Theory ◽  
Covalent Bond ◽  
Density Function Theory ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Ionic Bonds ◽  
Strong Covalent Bond

The geometric and electronic structures of bornite (Cu5FeS4) were studied using the first-principle calculation based on density function theory. By analyzing the results, a mixed bonding state is found in bornite, which is a strong covalent bond with much weaker ionic bonds. The interaction between S and Fe is stronger than that between S and Cu. The main bonding orbitals are as follows: Cu: 3d104s1, S: 3s23p4, and Fe: 3d64s2. Fe center is to be reduced receiving electrons in its 3dorbitals and the S center is mostly to be oxidized.

scholarly journals Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation

2012 ◽  
Vol 73 (2) ◽  
pp. 302-307 ◽  
Author(s):  
Zhijun Cheng ◽  
Tingyu Liu ◽  
Chenxing Yang ◽  
Haixiu Gan ◽  
Feiwu Zhang ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Anatase Tio2 ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation
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