Electron localization in niobium doped CaMnO3 due to the energy difference of electronic states of Mn and Nb

2018 ◽  
Vol 20 (31) ◽  
pp. 20571-20574
Author(s):  
Yi Li ◽  
Jian Liu ◽  
Ji-Chao Li ◽  
Yu-Fei Chen ◽  
Xin-Miao Zhang ◽  
...  
Keyword(s):  
Energy Distribution ◽  
First Principles ◽  
Electronic States ◽  
Energy Difference ◽  
Electron Localization ◽  
First Principles Calculations ◽  
Niobium Doped

The electron localization in Nb-doped CaMnO3 is analyzed in terms of the space and energy distribution of electronic states employing first-principles calculations.

First-principles study of oxygen and hydrogen adsorption on Pt(111) and PtML/Pd(111) surfaces

2015 ◽  
Vol 29 (31) ◽  
pp. 1550199 ◽  
Author(s):  
J. L. Nie ◽  
L. Ao ◽  
X. T. Zu
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Chemical Interaction ◽  
Energy Difference ◽  
Covalent Bonding ◽  
Oxygen Molecule ◽  
First Principles Calculations ◽  
Functional Theory

In this paper, first-principles calculations based on density functional theory (DFT) have been performed to investigate the adsorption of oxygen and hydrogen on [Formula: see text] and [Formula: see text] surfaces covered by monolayer (ML) of [Formula: see text]. The results have shown that the oxygen molecule tends to adsorb on fcc site on both surfaces at the coverage of 0.25 ML, which becomes degeneration with hcp site when the coverage increases to 1 ML. For both oxygen and hydrogen, the adsorption on [Formula: see text] surface are stronger than those on [Formula: see text] surface. The adsorption energy difference for oxygen on the two surfaces is [Formula: see text][Formula: see text]0.2 eV at the coverage of 1 ML, which increases to [Formula: see text][Formula: see text]0.6 eV with the coverage decreasing to 0.25 ML. The similar energy difference was also found for hydrogen adsorption. The density of states analysis have demonstrated the chemical interaction of adsorbed oxygen with both pure [Formula: see text] and [Formula: see text] surfaces with certain shift of [Formula: see text] states to lower level compared to isolated oxygen. For hydrogen adsorption, the hybridization of [Formula: see text] with [Formula: see text] states were observed for both surfaces, indicating the covalent bonding component of H–Pt bond.

First-principles calculations of band-edge electronic states of silicon quantum wires

1994 ◽  
Vol 50 (19) ◽  
pp. 14223-14227 ◽  
Author(s):  
R. J. Needs ◽  
S. Bhattacharjee ◽  
K. J. Nash ◽  
A. Qteish ◽  
A. J. Read ◽  
...  
Keyword(s):  
First Principles ◽  
Quantum Wires ◽  
Electronic States ◽  
Band Edge ◽  
First Principles Calculations ◽  
Silicon Quantum Wires

scholarly journals Electronic structure and thermal conductance of the MASnI3/Bi2Te3 interface: a first-principles study

2022 ◽  
Vol 12 (1) ◽  
Author(s):  
Masayuki Morimoto ◽  
Shoya Kawano ◽  
Shotaro Miyamoto ◽  
Koji Miyazaki ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Composite Material ◽  
First Principles ◽  
High Performance ◽  
Thermal Conductance ◽  
Electronic States ◽  
Interface Structure ◽  
First Principles Calculations ◽  
Interfacial Thermal Conductance ◽  
Interface Structures

AbstractTo develop high-performance thermoelectric devices that can be created using printing technology, the interface of a composite material composed of MASnI3 and Bi2Te3, which individually show excellent thermoelectric performance, was studied based on first-principles calculations. The structural stability, electronic state, and interfacial thermal conductance of the interface between Bi2Te3 and MASnI3 were evaluated. Among the interface structure models, we found stable interface structures and revealed their specific electronic states. Around the Fermi energy, the interface structures with TeII and Bi terminations exhibited interface levels attributed to the overlapping electron densities for Bi2Te3 and MASnI3 at the interface. Calculation of the interfacial thermal conductance using the diffuse mismatch model suggested that construction of the interface between Bi2Te3 and MASnI3 could reduce the thermal conductivity. The obtained value was similar to the experimental value for the inorganic/organic interface.

scholarly journals Electronic States of Sulfur Doped TiO2 by First Principles Calculations

2004 ◽  
Vol 45 (7) ◽  
pp. 1987-1990 ◽  
Author(s):  
Tomoyuki Yamamoto ◽  
Fumie Yamashita ◽  
Isao Tanaka ◽  
Eiichiro Matsubara ◽  
Atsushi Muramatsu
Keyword(s):  
First Principles ◽  
Electronic States ◽  
First Principles Calculations

Electronic properties and lattice configurations of Au/CH3NH3PbI3 interface

2017 ◽  
Vol 31 (18) ◽  
pp. 1750199 ◽  
Author(s):  
F. J. Si ◽  
W. Hu ◽  
F. L. Tang ◽  
Y. W. Cheng ◽  
H. T. Xue
Keyword(s):  
Binding Energy ◽  
Charge Density ◽  
Density Of States ◽  
First Principles ◽  
Lattice Mismatch ◽  
Lattice Structure ◽  
Electronic States ◽  
Density Difference ◽  
First Principles Calculations ◽  
Charge Density Difference

The lattice structure, interface binding energy, density of states, charge density difference and Bader charges of Au (100)/CH3NH3PbI3 (MAPbI3) (100) interface were studied with the first-principles calculations. The lattice mismatch of the Au (100)/MAPbI3 (100) interface is 3.48%. The interface binding energy is −0.124 J/m2. There is a small amount of electronic states nearby the interface through analyzing the density of states of the interface. In addition, the atom orbital has hybridizations nearby the interface. Through analyzing charge density difference and Bader charges, it is found that there is obvious charge transfer at the interface.

Chemical doping tunes the half-metallic properties of AlN nanoribbons

2014 ◽  
Vol 1704 ◽  
Author(s):  
Alejandro Lopez-Bezanilla
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Electronic States ◽  
The Other ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Spin Channel ◽  
Edge Termination ◽  
Spin Polarized

ABSTRACTSpin-polarized first-principles calculations have been conducted to study the electronic structures and magnetic properties of O and S functionalized zigzag aluminium nitride (AlN) nanoribbons. Chemical functionalization with O atoms at the edges strengthens the half-metallic properties of the AlN by adding new electronic states at the Fermi level for one spin-channel and widening the gap of the other. On the contrary, edge-termination with S atoms renders the AlN ribbon a semiconductor. Peierls instabilities towards the dimerization and trimerization of the doping atoms were observed.

FIRST-PRINCIPLES STUDIES OF Cu CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 287-291 ◽  
Author(s):  
C. MASSOBRIO ◽  
A. PASQUARELLO ◽  
R. CAR
Keyword(s):  
Shell Model ◽  
Electronic Properties ◽  
First Principles ◽  
Photoelectron Spectrum ◽  
Electronic States ◽  
Wave Functions ◽  
First Principles Calculations ◽  
Final State ◽  
Electronic Wave Functions ◽  
Equilibrium Geometries

Equilibrium geometries and electronic properties of neutral and anionic Cu n (n=2, 10) clusters are determined via first-principles calculations which treat s and d electrons on an equal footing. We find cluster shapes similar to those reported in the literature for Na n clusters, but the highly coordinated structures are energetically preferred. Electronic states with atomic s character are strongly hybridized with d states and located mostly at the band edges. Angular decomposition of the electronic wave functions shows that the predictions of the shell model are followed only approximately in Cu n clusters. Finally we interpret successfully the photoelectron spectrum of [Formula: see text] by accounting for final-state effects.

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