STRUCTURES AND ELECTRONIC PROPERTIES OF FOUR CRYSTAL GeO2 AND TWO RARE-EARTH ELEMENT OXIDES La2O3 AND CeO2: FIRST PRINCIPLES CALCULATION

This paper presents a first principles calculation of the structure and electronic properties of four crystal GeO2 structures and two rare-earth element oxides CeO2 and La2O3 . A GGA was used to optimize structures and calculate band structure and density of states (DOS). It is found that La2O3 has the largest band gap (4.19 eV) among all the six structures, which also means it is the best insulator among them. When it comes to four crystal GeO2 structures, which were calculated to make a comparison with two insulators CeO2 and La2O3 , we found the q- GeO2 and b- GeO2 are more likely to work as the dielectrics used in MOS devices than the other two crystalline forms. Three of the four GeO2 forms have larger band gap than that of CeO2 (2.09 eV), which indicates CeO2 is not a wise choice when deposited directly on the surface of Ge substrate.

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Magneto-electronic properties and tetragonal deformation of rare-earth-element-based quaternary Heusler half-metals: A first-principles prediction

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2017.10.277 ◽

2018 ◽

Vol 734 ◽

pp. 329-341 ◽

Cited By ~ 20

Author(s):

Xiaotian Wang ◽

Zhenxiang Cheng ◽

Yaoxiang Jin ◽

Yang Wu ◽

Xuefang Dai ◽

...

Keyword(s):

Rare Earth ◽

Electronic Properties ◽

Rare Earth Element ◽

First Principles ◽

Earth Element ◽

Half Metals

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Solid solution strengthening mechanism and interstitial diffusion behavior of rare earth element lanthanum in austenite using first-principles calculations

Theoretical Chemistry Accounts ◽

10.1007/s00214-019-2513-3 ◽

2019 ◽

Vol 139 (1) ◽

Author(s):

Dongyu Fan ◽

Chunning Liu ◽

Fang Yin ◽

Zhenguo Hou ◽

Jian Yang

Keyword(s):

Solid Solution ◽

Rare Earth ◽

Rare Earth Element ◽

First Principles ◽

Earth Element ◽

Strengthening Mechanism ◽

First Principles Calculations ◽

Diffusion Behavior ◽

Solid Solution Strengthening ◽

Solution Strengthening

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Enhanced C atom adsorption on Cu(111) substrate by doping rare earth element Y for Cu–diamond composites: A first-principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2020.154747 ◽

2020 ◽

Vol 831 ◽

pp. 154747

Author(s):

Xingzhi Pang ◽

Jianbing Yang ◽

Mingjun Pang ◽

Yanjun Zhao ◽

Wenchao Yang ◽

...

Keyword(s):

Rare Earth ◽

Rare Earth Element ◽

First Principles ◽

Earth Element ◽

First Principles Study

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Wetting of rare-earth element oxides by metallic melts

Journal of Materials Science ◽

10.1007/bf01045739 ◽

1990 ◽

Vol 25 (4) ◽

pp. 1895-1901 ◽

Cited By ~ 35

Author(s):

Ju. V. Naidich ◽

V. S. Zhuravljov ◽

N. I. Frumina

Keyword(s):

Rare Earth ◽

Rare Earth Element ◽

Earth Element ◽

Metallic Melts ◽

Rare Earth Element Oxides

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Production of barium and light rare earth element oxides during LA-ICP-MS microanalysis

Journal of Analytical Atomic Spectrometry ◽

10.1039/b505734e ◽

2005 ◽

Vol 20 (11) ◽

pp. 1256 ◽

Cited By ~ 35

Author(s):

Adam J. R. Kent ◽

C. A. “Andy” Ungerer

Keyword(s):

Rare Earth ◽

Rare Earth Element ◽

Earth Element ◽

Light Rare Earth Element ◽

Light Rare Earth ◽

Icp Ms ◽

Rare Earth Element Oxides

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Comparative Studies of Rare-Earth Element Y-Doped In 2 O 3 by First-Principles Calculations

Chinese Physics Letters ◽

10.1088/0256-307x/31/8/087101 ◽

2014 ◽

Vol 31 (8) ◽

pp. 087101 ◽

Cited By ~ 1

Author(s):

Li-Na Bai ◽

Li-Feng Feng ◽

Rui Wang ◽

Qing Jiang ◽

Jian-She Lian

Keyword(s):

Rare Earth ◽

Rare Earth Element ◽

First Principles ◽

Comparative Studies ◽

Earth Element ◽

First Principles Calculations

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First Principles Investigation on the Structural, Electronic and Optical Properties of Amorphous Silica Glass

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.268.92 ◽

2017 ◽

Vol 268 ◽

pp. 92-96

Author(s):

R.M. Nor ◽

S.N.M. Halim ◽

Mohamad Fariz Mohamad Taib ◽

M. Kamil Abd-Rahman

Keyword(s):

Optical Properties ◽

Band Gap ◽

Electronic Properties ◽

Amorphous Silica ◽

First Principles ◽

Glass Structure ◽

Small Sample ◽

First Principles Calculation ◽

Electronic And Optical Properties ◽

Amorphous Quartz

The structural, electronic, and optical properties of an amorphous SiO2 (a-SiO2) model is investigated by using first-principles calculation. Most research works used beta-cristobalite glass structure as a reference to amorphous silica structure. However, only the electronic properties were been presented without any link towards the optical properties. Here, we demonstrate simultaneous electronic and optical properties, which closely matched to a-SiO2 properties by generating small sample of amorphous quartz glass. Using the Rietveld refinement, amorphous silica structure was generated and optimized using density functional theory in CASTEP computer code. A thorough analysis of the amorphous quartz structure obtained from different thermal treatment was carried out. The structure of amorphous silica was validated with previous theoretical and experimental works. It is shown that small sample of amorphous silica have similar structural, electronic and optical properties with a larger sample. The calculated optical and electronic properties from the a-SiO2 glass match closely to previous theoretical and experimental data from others. The a-SiO2 band gap of 5.853 eV is found to be smaller than the experimental value of ~9 eV. This is due to the underestimation and assumption made in DFT. However, the band gap value is in good agreement with the other theoretical works. Apart from the absorption edge at around 6.5 eV, the refractive index is 1.5 at 0eV. Therefore, this atomic structure can served as a reference model for future research works on amorphous structures.

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