A preliminary research on V/N–TiO2 self-cleaning thin film by sol–gel method under the guidance of first principle method density functional theory (DFT)

2013 ◽  
Vol 129 ◽  
pp. 351-366 ◽  
Author(s):  
MaoMeng Wu ◽  
Hao Yu ◽  
Meng Xu
Keyword(s):  
Thin Film ◽  
Density Functional Theory ◽  
Density Functional ◽  
Sol Gel ◽  
First Principle ◽  
Functional Theory ◽  
Gel Method ◽  
Sol Gel Method ◽  
Preliminary Research ◽  
Self Cleaning

NiO-doped CaCu3Ti4O12 Thin Film by Sol-Gel Method

2013 ◽  
Author(s):  
Dong XU ◽  
Qi SONG ◽  
Ke ZHANG ◽  
Hong-Xing XU ◽  
Yong-Tao YANG ◽  
...  
Keyword(s):  
Thin Film ◽  
Sol Gel ◽  
Gel Method ◽  
Sol Gel Method

Stability characteristics of gallium-doped zinc-tin-oxide thin-film transistors fabricated using a sol-gel method

2013 ◽  
Vol 62 (8) ◽  
pp. 1176-1182 ◽  
Author(s):  
Jong Hoon Lee ◽  
Chang Hoi Kim ◽  
Hong Seung Kim ◽  
Jae Hoon Park ◽  
Jin Hwa Ryu ◽  
...  
Keyword(s):  
Thin Film ◽  
Tin Oxide ◽  
Thin Film Transistors ◽  
Sol Gel ◽  
Oxide Thin Film ◽  
Gel Method ◽  
Sol Gel Method ◽  
Zinc Tin Oxide

First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3(X = Ir,Pd,Pt and Rh) under high pressure

2015 ◽  
Vol 29 (32) ◽  
pp. 1550201 ◽  
Author(s):  
Bao Chen ◽  
Santao Qi ◽  
Hongquan Song ◽  
Chuanhui Zhang ◽  
Jiang Shen
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
External Pressure ◽  
First Principle ◽  
Zero Temperature ◽  
Functional Theory ◽  
Change Trend ◽  
Experimental Values

In this paper, the structural, elastic, electronic and thermodynamic properties of [Formula: see text] and [Formula: see text] intermetallic compound are investigated using pseudopotential method based on density functional theory (DFT) under pressure. In this work, the calculated lattice constant and bulk modulus are in accordance with experimental values at zero temperature and zero pressure. The bulk modulus [Formula: see text], shear modulus [Formula: see text] and Young’s modulus [Formula: see text] for [Formula: see text] and [Formula: see text] increase with the increasing external pressure. It is noted that [Formula: see text] of investigated compound has the largest [Formula: see text], [Formula: see text] and [Formula: see text]. The results of [Formula: see text] and [Formula: see text] have the same change trend, but [Formula: see text] presents an irregular change for [Formula: see text] and [Formula: see text]. The density of states for [Formula: see text] and [Formula: see text] are investigated at 0, 30 and 50 GPa. In addition, the thermodynamic properties as a function of temperature at different pressure are also studied.

scholarly journals Lithium incorporation into a silica thin film: Scanning tunneling microscopy and density functional theory

2009 ◽  
Vol 80 (24) ◽  
Author(s):  
Jan Frederik Jerratsch ◽  
Niklas Nilius ◽  
Hans-Joachim Freund ◽  
Umberto Martinez ◽  
Livia Giordano ◽  
...  
Keyword(s):  
Thin Film ◽  
Density Functional Theory ◽  
Scanning Tunneling Microscopy ◽  
Density Functional ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
Silica Thin Film ◽  
Lithium Incorporation

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

scholarly journals Preparation of Hydrophobic Optical Silica Thin Film with Sol-gel Method

2001 ◽  
Vol 17 (12) ◽  
pp. 1112-1116
Author(s):  
Ma Jian-Hua ◽  
◽  
Wu Guang-Ming ◽  
Cheng Yin-Bing ◽  
Sun Qi ◽  
...  
Keyword(s):  
Thin Film ◽  
Sol Gel ◽  
Gel Method ◽  
Sol Gel Method ◽  
Silica Thin Film
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