FIRST-PRINCIPLES STUDY OF SnO2 (110)

1994 ◽  
Vol 01 (04) ◽  
pp. 491-494 ◽  
Author(s):  
I. MANASSIDIS ◽  
M.J. GILLAN
Keyword(s):  
Electron Density ◽  
First Principles ◽  
Perfect Crystal ◽  
First Principles Calculations ◽  
Oxygen Loss ◽  
First Principles Study ◽  
Gap States

Accurate first-principles calculations are used to study the relaxed stoichiometric and reduced SnO 2 (110) surfaces. The reliability of the calculations is supported by tests on the perfect crystal. Sizable atomic relaxations at both surfaces are found. Oxygen loss leaves electron density around surface Sn atoms, which can be regarded as being in the Sn 2+ state. There are gap states for the reduced but not for the stoichiometric surface.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

2021 ◽  
Author(s):  
Qiaoling Chen ◽  
Weiguo Jing ◽  
Yau-Yuen Yeung ◽  
Min Yin ◽  
Chang-Kui Duan
Keyword(s):  
First Principles ◽  
Valence State ◽  
Near Infrared ◽  
Site Occupancy ◽  
First Principles Calculations ◽  
First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

scholarly journals Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
Author(s):  
Xiaofeng Yang ◽  
Zongbao Li ◽  
Xinyu Li ◽  
Ao Wang ◽  
Lichao Jia ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Relative Stability ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

Elucidation of Rh-Induced In-Gap States of Rh:SrTiO3 Visible-Light-Driven Photocatalyst by Soft X-ray Spectroscopy and First-Principles Calculations

2012 ◽  
Vol 116 (46) ◽  
pp. 24445-24448 ◽  
Author(s):  
Seiji Kawasaki ◽  
Kazuto Akagi ◽  
Kan Nakatsuji ◽  
Susumu Yamamoto ◽  
Iwao Matsuda ◽  
...  
Keyword(s):  
Visible Light ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Visible Light Driven ◽  
Gap States

Oxide-ion conduction via interstitials in scheelite-type LaNbO4: a first-principles study

2018 ◽  
Vol 6 (25) ◽  
pp. 12004-12011 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Yusuke Sakakibara ◽  
Tatsuya Yokoi ◽  
Atsutomo Nakamura ◽  
Katsuyuki Matsunaga
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
First Principles Study ◽  
Oxide Ion Conduction ◽  
Oxide Ion

The interstitial oxide-ion mechanism in scheelite-type lanthanum niobate has theoretically been analyzed using first-principles calculations.

scholarly journals First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18823-18834
Author(s):  
E. E. Hernández-Vázquez ◽  
F. Munoz ◽  
S. López-Moreno ◽  
J. L. Morán-López
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
P Adsorption ◽  
First Principles Study ◽  
And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

First-principles study on the selective hydrogenation of the CO and CC bonds of acrolein on Pt–M–Pt (M = Pt, Cu, Ni, Co) surfaces

2020 ◽  
Vol 22 (26) ◽  
pp. 14645-14650
Author(s):  
Ting Fan ◽  
Mingying Sun ◽  
Yongfei Ji
Keyword(s):  
Selective Hydrogenation ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study

Selective hydrogenation of the CO and CC bonds of acrolein on Pt–M–Pt (M = Pt, Cu, Ni, Co) surfaces has been investigated with first-principles calculations to understand the trends of the activity and selectivity of the reaction.

Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

2020 ◽  
Vol 22 (4) ◽  
pp. 2498-2508 ◽  
Author(s):  
Lingling Yu ◽  
Shoutian Sun ◽  
Xiang Ye
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Period Length ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

scholarly journals Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Weijie Meng ◽  
Donglin Han ◽  
Tetsuya Uda
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Proton Conduction ◽  
Atomic Scale ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
First Principles Study

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.

scholarly journals Polarization effects on the interfacial conductivity in LaAlO3/SrTiO3heterostructures: a first-principles study

2016 ◽  
Vol 18 (9) ◽  
pp. 6831-6838 ◽  
Author(s):  
Maziar Behtash ◽  
Safdar Nazir ◽  
Yaqin Wang ◽  
Kesong Yang
Keyword(s):  
First Principles ◽  
Carrier Density ◽  
Uniaxial Strain ◽  
First Principles Calculations ◽  
Electron Carrier ◽  
Polarization Effects ◽  
First Principles Study

First-principles calculations predict the normalized electron carrier density (μ/μ0), the mobility (m*/m0), and the conductivity (σ/σ0) in LaAlO3/SrTiO3as a function of uniaxial strain.

Sign in / Sign up

Export Citation Format

Share Document