First-principles study on the phase transition temperature of X-doped (X = Li, Na or K) VO2

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64394-64399 ◽  
Author(s):  
Yuanyuan Cui ◽  
Yongxin Wang ◽  
Bin Liu ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Phase Transition ◽  
Optical Properties ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
Infrared Absorption ◽  
First Principles ◽  
Electronic Structures ◽  
Near Infrared ◽  
Doping Element ◽  
First Principles Study

The calculated electronic structures and optical properties indicate that K can be selected as an appropriate doping element for VO2, since it can effectively lower the phase transition temperature as well as enhance the near-infrared absorption.

First-principles study of phase-transition temperature and optical properties of alkaline earth metal (Be, Mg, Ca, Sr or Ba)-doped VO2

2018 ◽  
Vol 44 (17) ◽  
pp. 20814-20820 ◽  
Author(s):  
Yuanyuan Cui ◽  
Kebing Yang ◽  
Banghui Wang ◽  
Jianhuang Feng ◽  
Bin Liu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Optical Properties ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
First Principles Study

scholarly journals Atomic and electronic structures of charge-doping VO2: first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (32) ◽  
pp. 18543-18552 ◽  
Author(s):  
Lanli Chen ◽  
Yuanyuan Cui ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Charge Doping

The controllable phase transition temperature in charge doping VO2 is coupled with changes in the atomic and electronic structures. The current results provide a variable way to tune the VO2 phase transition temperature through charge doping.

Hydrogen-doping induced reduction in the phase transition temperature of VO2: a first-principles study

2015 ◽  
Vol 17 (32) ◽  
pp. 20998-21004 ◽  
Author(s):  
Yuanyuan Cui ◽  
Siqi Shi ◽  
Lanli Chen ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
First Principles Study ◽  
Hydrogen Doping ◽  
External Strain

The phase transition temperature of H-doped VO2 is more sensitive to external strain as compared with that of pure VO2.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Orbital change manipulation metal–insulator transition temperature in W-doped VO2

2015 ◽  
Vol 17 (17) ◽  
pp. 11638-11646 ◽  
Author(s):  
Xinfeng He ◽  
Yijie Zeng ◽  
Xiaofeng Xu ◽  
Congcong Gu ◽  
Fei Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Infrared Spectroscopy ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Insulator Transition ◽  
First Principles Calculations ◽  
Orbital Structure ◽  
Metal Insulator Transition ◽  
Metal Insulator

Using ultraviolet-infrared spectroscopy and first principles calculations, it is revealed that changes in the orbital structure can regulate the W-doped VO2 phase transition temperature.

Electronic and optical properties of hydrogen-terminated biphenylene nanoribbon：a first-principles study

2021 ◽  
Author(s):  
Hong Shen ◽  
Riyi Yang ◽  
Kun Xie ◽  
Zhiyuan Yu ◽  
Yuxiang Zheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
First Principles Study

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

scholarly journals Insights into the Impact of Yttrium Doping at the Ba and Ti Sites of BaTiO3 on the Electronic Structures and Optical Properties: A First-Principles Study

ACS Omega ◽  
2020 ◽  
Vol 5 (25) ◽  
pp. 15502-15509
Author(s):  
Adil Alshoaibi ◽  
Mohammed Benali Kanoun ◽  
Bakhtiar Ul Haq ◽  
Salem AlFaify ◽  
Souraya Goumri-Said
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Impact ◽  
Yttrium Doping

First-principles study on the electronic structures and optical properties of ZnV2O6

Optik ◽  
2020 ◽  
Vol 207 ◽  
pp. 163789
Author(s):  
Anqi Yang ◽  
Jiaolian Luo ◽  
Xuan Cao ◽  
Zhenyu Xie
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study

First-principles study of Ce-doped Y3Al5O12 with Si–N incorporation: electronic structures and optical properties

2016 ◽  
Vol 4 (23) ◽  
pp. 5214-5221 ◽  
Author(s):  
Lixin Ning ◽  
Xiaowen Ji ◽  
Yuanyuan Dong ◽  
Wei Jin ◽  
Yucheng Huang ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
First Principles Study ◽  
N Incorporation

Effects of Si–N incorporation on electronic structures and optical properties of YAG:Ce were investigated by first-principles calculations.

Electronic structures and optical properties of Ca5(BO3)3F: a systematical first-principles study

2011 ◽  
Vol 23 (39) ◽  
pp. 395501 ◽  
Author(s):  
Chun-Li Hu ◽  
Xiang Xu ◽  
Chuan-Fu Sun ◽  
Jiang-Gao Mao
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study
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