scholarly journals First principles calculations of surface dependent electronic structures: a study on β-FeOOH and γ-FeOOH

2019 ◽  
Vol 21 (34) ◽  
pp. 18486-18494 ◽  
Author(s):  
Yuki Sakamoto ◽  
Yusuke Noda ◽  
Kaoru Ohno ◽  
Kayo Koike ◽  
Katsushi Fujii ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principles Calculations

The surface dependent electronic structures of β-FeOOH and γ-FeOOH were studied using density functional calculations.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

scholarly journals Native point defects in CuIn1−xGaxSe2: hybrid density functional calculations predict the origin of p- and n-type conductivity

2014 ◽  
Vol 16 (40) ◽  
pp. 22299-22308 ◽  
Author(s):  
J. Bekaert ◽  
R. Saniz ◽  
B. Partoens ◽  
D. Lamoen
Keyword(s):  
Charge Carrier ◽  
Point Defects ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principles Calculations ◽  
Photoluminescence Spectra ◽  
Type Conductivity ◽  
Native Point Defects ◽  
Hybrid Density Functional

Starting from first-principles calculations, many experimental observations such as photoluminescence spectra, charge carrier densities and freeze-out can be explained.

Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

2003 ◽  
Vol 801 ◽  
Author(s):  
D.J. Singh ◽  
M. Gupta
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Parent Compound ◽  
Laves Phase ◽  
Lattice Expansion ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties

ABSTRACTYFe2H4 is a ferromagnetic metal with magnetization higher than the Laves phase parent compound, YFe2. Here, the electronic and magnetic properties of YFe2H4 are studied using density functional calculations, in order to elucidate the reasons for this. The electronic structure of YFe2H4 differs from that of YFe2 both because of the lattice expansion upon hydriding and because of chemical interactions involving H. However, the main reason for the increased magnetization is found to be the lattice expansion.

Structural Phase Transition and Electronic Properties of MgCe under High Pressure from First-Principles Calculations

2014 ◽  
Vol 577 ◽  
pp. 102-107
Author(s):  
Qiu Xiang Liu ◽  
De Ping Lu ◽  
Rui Jun Zhang ◽  
Lei Lu ◽  
Shi Fang Xie
Keyword(s):  
Phase Transition ◽  
Ground State ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
High Pressures ◽  
Local Density ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Functional Theory

The structural stability of MgCe under high pressures has been investigated by using the first-principles plane-wave pseudopotential density functional theory within the local density approximation (LDA). The obtained results predict that MgCe in the Ba structure is predicted to be the most stable structure corresponding to the ground state, because of lowest total energy. MgCe undergoes a pressure-induced phase transition from the Ba structure to B32 structure at 36 GPa. And no further transition is found up to 120 GPa. In addition, the electronic structures of four structures of MgCe are also calculated and discussed.

Electronic Structures and Magnetic Properties in Ti-Doped ZnO

2013 ◽  
Vol 721 ◽  
pp. 308-311 ◽  
Author(s):  
Yi Fei Chen ◽  
Qing Gong Song ◽  
Rao Li
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principles Calculations ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Weak Ferromagnet ◽  
Ferromagnetic Ground State ◽  
Doped Zno

Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Ti-doped ZnO. The results indicate that Ti doped ZnO prefers the ferromagnetic ground state and shows a metallic behavior. We found that Ti-doped ZnO is a weak ferromagnet and FM exchange interaction is short-ranged. In addition, it has been found that Ti atoms have a tendency of cluster together around O atoms.

Atomic and Electronic Structures of Pt Supported on Graphene

2005 ◽  
Vol 900 ◽  
Author(s):  
Kazuyuki Okazaki-Maeda ◽  
Yoshitada Morikawa ◽  
Shingo Tanaka ◽  
Masanori Kohyama
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Bottom Layer ◽  
Monolayer Graphene ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Pt Cluster ◽  
Adhesive Energy

ABSTRACTWe examined atomic and electronic structures of Pt supported on graphene, using the first-principles calculations based on the density functional theory (DFT). First, we examined the interaction between graphene and a Pt(111) monolayer. The stable distance between graphene and the Pt-monolayer is 3.48Å and the adhesive energy is 0.09 eV/atom. The density of states (DOS) for the Pt(111)/graphene system is the same with the sum of respective DOS's of the graphene sheet and the Pt monolayer. These results indicate that the interaction between graphene and a Pt(111) monolayer is very weak. Second, we examined the interaction between graphene and a Pt atom. The Pt-C bond length is 2.31Å and the adsorption energy is 2.82 eV/adatom, which means the stronger interaction. Finally, we examined the interaction between graphene and a Pt cluster consisting of ten atoms. The distance between graphene and the bottom layer of the cluster is about 2.7Å, which is shorter than that between graphene and the Pt(111) monolayer. This shows that the interaction between the Pt10 cluster and graphene is stronger than the Pt-monolayer/graphene interaction. The center atom in the hexagonal bottom layer of the Pt cluster has the nearest distance with graphene of about 2.5Å. If there is a defect on graphene, the center atom of the hexagonal bottom layer strongly interacts with that.

scholarly journals Anomalous doping effect in black phosphorene using first-principles calculations

2015 ◽  
Vol 17 (25) ◽  
pp. 16351-16358 ◽  
Author(s):  
Weiyang Yu ◽  
Zhili Zhu ◽  
Chun-Yao Niu ◽  
Chong Li ◽  
Jun-Hyung Cho ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Group Iii ◽  
Black Phosphorene

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements.

Indirect-Direct Band Gap Transition by Van Der Waals Interaction Engineering in MoS2/WS2 Bilayer Heterojunction

2014 ◽  
Vol 614 ◽  
pp. 70-74 ◽  
Author(s):  
Hai Ning Cao ◽  
Zhi Ya Zhang ◽  
Ming Su Si ◽  
Feng Zhang ◽  
Yu Hua Wang
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Direct Band Gap ◽  
The Density Functional Theory ◽  
Direct Band ◽  
Electric Filed

First principles calculations based on the density functional theory (DFT) are employed to estimate the electronic structures of bilayer heterostructure of MoS2/WS2. The dependences of the band structures on external electric field and interlayer separation are evaluated. The external electric filed induces a semiconductor-metal transition. At the same time, a larger interlayer separation, corresponding to a weaker interlayer interaction, makes an indirect-direct band gap transition happen for the heterojunction. Our results demonstrate that electronic structure tailoring of two-dimensional layered materials should include both spatial symmetry control and interlayer vdW interactions engineering.

Anions (N,S) mono-doping and co-doping influences on electronic structures and optical properties of InNbO4

2016 ◽  
Vol 30 (10) ◽  
pp. 1650060 ◽  
Author(s):  
Haifeng Shi ◽  
Changping Zhou ◽  
Chengliang Zhang ◽  
Enjia Ye
Keyword(s):  
Optical Properties ◽  
Valence Band ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Co Doping ◽  
Light Region ◽  
The Individual

In this paper, the electronic structures and optical properties of N-doped, S-doped and N/S-codoped InNbO4 were systematically investigated by first-principles calculations based on density functional theory (DFT). As for N-doped InNbO4, the acceptor N-[Formula: see text] states would introduce on the upper edge of the valence band (O-[Formula: see text]). While S-[Formula: see text] states would mix with O-[Formula: see text] states when O atom was replaced by S atom in InNbO4. As for N/S-codoped InNbO4, N-[Formula: see text] states mixed with S-[Formula: see text] states above the valence band, resulting in the energy bandgap further narrower in contrast to those of the individual N(S)-doped InNbO4. The optical absorption edge of N/S-codoped InNbO4 displayed an obvious redshift and was successfully extended to visible light region due to the synergistic effect of N/S co-doping. This research proposed that N/S co-doping was a promising method to improve the photocatalytic properties of InNbO4.

Elastic Properties and Electronic Structures of L12-TiAl3 and L12-Ti(Al,Pt)3: A Density Functional Theory Investigation

2015 ◽  
Vol 817 ◽  
pp. 816-825
Author(s):  
Bo Huang ◽  
Yong Hua Duan ◽  
Sun Yong ◽  
Ming Jun Peng
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Structural Parameters ◽  
First Principles Calculations ◽  
Elastic Parameters ◽  
Electronic Density ◽  
Functional Theory ◽  
Experimental Values

First-principles calculations have been carried out to investigate the elastic properties and electronic structures of L12-TiAl3and L12-Ti (Al, Pt)3. The optimized structural parameters were largely consistent with the experimental values. The electronic density of states (DOS) and the differences of charge density distribution were given. The independent single-crystal elastic constants and polycrystalline elastic parameters such as bulk modulusB, Young’s modulusE, shear modulusG, Poisson’s ratioνand anisotropy valueAhave been calculated by Voigt-Reuss-Hill averaging scheme. The results indicate that the L12-Ti (Al, Pt)3exhibits larger anisotropy and more ductile than L12-TiAl3.

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