Density of states of Cs3Sb calculated using density-functional theory for modeling photoemission

2017 ◽  
Author(s):  
Andrew Shabaev ◽  
Kevin L. Jensen ◽  
Daniel Finkenstadt ◽  
Samuel G. Lambrakos ◽  
Nathan A. Moody
Keyword(s):  
Density Functional Theory ◽  
Density Of States ◽  
Density Functional ◽  
Functional Theory

Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

2016 ◽  
Vol 18 (14) ◽  
pp. 9658-9665 ◽  
Author(s):  
Rafael B. Araujo ◽  
Sudip Chakraborty ◽  
Prabeer Barpanda ◽  
Rajeev Ahuja
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Charge Transfer ◽  
Redox Potential ◽  
Density Of States ◽  
High Voltage ◽  
Density Functional ◽  
Structure Evolution ◽  
Sodium Ions ◽  
Functional Theory

We have employed density functional theory to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)3 (M = Fe, Mn, Co and Ni).

scholarly journals Pt Cluster Modified h-BN for Gas Sensing and Adsorption of Dissolved Gases in Transformer Oil: A Density Functional Theory Study

Nanomaterials ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 1746 ◽  
Author(s):  
Yingang Gui ◽  
Tao Li ◽  
Xin He ◽  
Zhuyu Ding ◽  
Pingan Yang
Keyword(s):  
Density Functional Theory ◽  
Density Of States ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Energy Charge ◽  
Boron Nitride Nanotubes ◽  
Transformer Oil ◽  
Total Density ◽  
Functional Theory ◽  
Pt Cluster

Hexagonal-Boron nitride nanotubes (h-BN) decorated with transition metals have been widely studied due to their enhanced physicochemical properties. In this paper, Pt cluster-modified h-BN is proposed as a sensitive material for a novel gas sensor for the online malfunction monitoring of oil-immersed transformers. The inner oil is ultimately decomposed to various gases during the long-term use of oil-immersed transformers. Exposure to excessively high temperatures produces the alkanes CH4 and C2H6, whereas different degrees of discharge generate H2 and C2H2. Therefore, the identification of H2, CH4, and C2H2 gas efficiently measures the quality of transformers. Based on the density functional theory, the most stable h-BN doped with 1–4 Pt atoms is employed to simulate its adsorption performance and response behavior to these typical gases. The adsorption energy, charge transfer, total density of states, projected density of states, and orbital theory of these adsorption systems are analyzed and the results show high consistency. The adsorption ability for these decomposition components are ordered as follows: C2H2 > H2 > CH4. Pt cluster-modified h-BN shows good sensitivity to C2H2, H2, with decreasing conductivity in each system, but is insensitive to CH4 due to its weak physical sorption. The conductivity change of Ptn-h-BN is considerably larger upon H2 than that upon C2H2, but is negligible upon CH4. Our calculations suggest that Pt cluster modified h-BN can be employed in transformers to estimate their operation status.

scholarly journals Theoretical design of a technetium-like alloy and its catalytic properties

2019 ◽  
Vol 10 (21) ◽  
pp. 5461-5469
Author(s):  
Wei Xie ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Density Of States ◽  
Phase Stability ◽  
Density Functional ◽  
Catalytic Properties ◽  
Functional Theory ◽  
Theoretical Design ◽  
Structure Phase

Based on the concept of density of states (DOS) engineering, we theoretically designed a pseudo-Tc material (Mo–Ru alloy) and investigated its electronic structure, phase stability and catalytic activity by using density functional theory.

A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

2009 ◽  
Vol 23 (19) ◽  
pp. 2339-2352 ◽  
Author(s):  
LI BIN SHI ◽  
SHUANG CHENG ◽  
RONG BING LI ◽  
LI KANG ◽  
JIAN WEI JIN ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electron Density Difference ◽  
Different Strains

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

Study on the Effect of Doping on Lattice Constant and Electronic Structure of Bulk AuCu by the Density Functional Theory

2019 ◽  
Vol 11 (02) ◽  
pp. 2030001 ◽  
Author(s):  
Dung Nguyen-Trong ◽  
Cuong Nguyen-Chinh ◽  
Van Duong-Quoc
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Lattice Constant ◽  
Density Of States ◽  
Impurity Concentration ◽  
Density Functional ◽  
Unit Cell ◽  
Functional Theory ◽  
The Density Functional Theory

This paper studies the effect of GGA-PBE, GGA-PBEsol, GGA-PW91, GGA-VWN-BP, LDA-PWC, LDA-VWN parameterized exchange–correlation functionals and Cu impurity concentration on the lattice and electronic properties of bulk AuCu by the Density Functional Theory (DFT). The lattice properties are determined by the lattice constant, the unit cell volume and the total energy on unit cell. The electronic properties are determined by the band gap, the Partial Density of States (PDOS) and the total Density of States (DOS) of materials. The obtained results showed the effect of the interaction potential and the Cu impurity concentration on the lattice structure and the electronic structure of bulk AuCu.

STRUCTURAL AND ELECTRONIC EVOLUTION FROM SiC SHEET TO SILICENE

2013 ◽  
Vol 27 (32) ◽  
pp. 1350188 ◽  
Author(s):  
G. LIU ◽  
M. S. WU ◽  
C. Y. OUYANG ◽  
B. XU
Keyword(s):  
Density Functional Theory ◽  
Fermi Level ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Band Gaps ◽  
Functional Theory ◽  
Orbital Contribution ◽  
Structural And Electronic Properties ◽  
Substitution Ratio

The evolution of the structural and electronic properties from SiC sheet to silicene is studied by using first-principles density functional theory. It is found that the planar configurations of the Si – C monolayer systems are basically kept except for the increase of the buckling of the planar structure when the substitution ratio of Si increases. Band gaps of the Si – C monolayer system decrease gradually when the substitution ratio of Si atoms ranges from 0% to 100%. The energy and type of the band gaps are closely related with the substitution ratio of Si atoms and the Si – C order. Further analysis of density of states reveals the orbital contribution of Si and C atoms near the Fermi level. The discussion of the electronic evolution from SiC sheet to silicene would widen the application of the Si – C monolayer systems in the optoelectronic field in the future nanotechnology.

Computational Density Functional Theory Study of Hydrazine Adsorption on Ni(110) Surface

2015 ◽  
Vol 1112 ◽  
pp. 217-220
Author(s):  
Kumowarih Trisno Aji ◽  
Prasetiyo Hadi Purwoko ◽  
Andam Deatama Refino ◽  
Mohammad Kemal Agusta ◽  
Hermawan Kresno Dipojono
Keyword(s):  
Density Functional Theory ◽  
Density Of States ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Stable Conformation ◽  
Functional Theory ◽  
Reduced Density

Hydrazine adsorption on Ni(110) surface is studied using density functional theory. Adsorption of hydrazine in its critical conformations (anti, cis, and gauche) on both 0.25 ML and 0.11 ML coverages are investigated. The results reveal that on both coverage, gauche conformations are adsorbed as the most stable conformation. The stable conformation tends to shift to cis as the coverage is reduced. Density of states analysis suggests that dz2-band of Ni and pz orbital of hydrazine are responsible for bonding formation between two constituents.

Stability and Electronic Structures of Mg2Pb (100), (110) and (111) Surfaces

2015 ◽  
Vol 817 ◽  
pp. 690-697
Author(s):  
Yong Hua Duan ◽  
Yong Sun ◽  
Ming Jun Peng
Keyword(s):  
Density Functional Theory ◽  
Surface Energy ◽  
Density Of States ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Charge Density Difference ◽  
The Stability

The stability and electronic properties of Mg2Pb (100), (110) and (111) surfaces were investigated by using the first-principles density functional theory (DFT) method. The calculated results showed that the orders of relaxation and surface energy are |∆d15(111)| < |∆d15(110)| < |∆d15(100)| andEsurf(100) >Esurf(110) >Esurf(111), respectively, indicating that Mg2Pb (111) surface is the most stable among these three low index surfaces. The Density of states (DOS) of Mg2Pb surfaces are mainly dominated by Pb-6, Mg-3s, and 2porbitals in the band ranging from-5 eV to Fermi level. It can be further obtained from results of the DOS and the charge density difference that Mg2Pb (111) surface is more stable than Mg2Pb (100) and (110) surfaces. The Mg2Pb (111) surface is the thermodynamically most favorable over all of the range of.

Sign in / Sign up

Export Citation Format

Share Document