Study on First-Principles of Nano-Materials Named Manganese Oxide

2011 ◽  
Vol 110-116 ◽  
pp. 1886-1891
Author(s):  
Gui Lin Lu ◽  
Xun Lei Wu ◽  
Zi Bo Li ◽  
Ji Hai Yang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Giant Magnetoresistance ◽  
Catalytic Properties ◽  
Lattice Structure ◽  
Relativistic Effects ◽  
Spin States ◽  
Nano Materials ◽  
Functional Theory ◽  
Theory Base

The physical properties of nano-Mn3O4 is Characterize by theory base clusters of Physical Chemistry, Including the lattice structure, catalytic properties, the phenomenon of giant magnetic and giant magnetoresistance, N dimensional wave function is approximation to be expressed as variational parameters of nonlinear multivariate function by Density Functional Theory, Extreme functional is obtained by Wavelet analysis ,And analyzed the data characteristics on relationship between Particle size, concentration, temperature, magnetic field strength of a4 , a5 and time, Compared with bulk materials, nano materials, bond angles, bond length parameters, Resolved electron spin states and relativistic effects of the problem, Correction of the uneven distribution of electron density because the error caused.

Catalytic properties of α-MnO2 for Li–air battery cathodes: a density functional investigation

2020 ◽  
Vol 22 (17) ◽  
pp. 9233-9239
Author(s):  
Khorsed Alam ◽  
Nicola Seriani ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Functional Theory ◽  
Air Battery ◽  
Functional Investigation

Details of the formation and dissociation of the first layer of Li2O2 on the α-MnO2(100) surface as the cathode in Li–air batteries have been studied using first principles density functional theory.

First-Principle Study of Effect of Strain on the Band Structure of Germanane Monolayer

2018 ◽  
Vol 787 ◽  
pp. 25-30
Author(s):  
Lei Liu ◽  
Yan Ju Ji ◽  
Yi Fan Liu
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Significant Implication ◽  
First Principle ◽  
First Principles Calculations ◽  
Biaxial Strain ◽  
Functional Theory

The effect of strain on the band structure of the GeH monolayer has been investigated by first-principles calculations based on density functional theory. The results show that the change of the band gap under the zigzag strain, the armchair strain and the biaxial strain is nonlinear. The effect of the biaxial strain on the band gap is the most obvious. In addition, the changes of energy under the three kinds of strain are asymmetric and the biaxial strain make the energy change the most. This work has significant implication of strain to tune optical catalytic properties of GeH monolayer.

First-Principles Studies on the Component Dependences of High-Entropy Alloys

2011 ◽  
Vol 338 ◽  
pp. 380-383 ◽  
Author(s):  
Shao Qing Wang ◽  
Heng Qiang Ye
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Lattice Structure ◽  
First Principles Calculation ◽  
High Entropy Alloys ◽  
Functional Theory ◽  
High Entropy ◽  
Composition Variation ◽  
The Density Functional Theory

An elabrate study on the structrural and mechanical properties of the five-element FeNiCrCuCo high-entropy alloys is carried out by first-principles calculation within the density-functional theory. The combination application of plane-wave pseudopotentials and alchemical pseudoatom methods is realized to imitate the random elemental lattice occupation in the alloys. The dependence of composition variation to the crystallographic and thermodynamic properties of FeNiCrCuCo alloys in simple BCC and FCC lattices are investigated. The key role of chromium in strengthening the inter-atomic cohesion and stabilizing the lattice structure of HEAs is suggested.

Hydrogen binding energies and electronic structure of Ni–Pd particles: a clue to their special catalytic properties

2015 ◽  
Vol 17 (39) ◽  
pp. 26140-26148 ◽  
Author(s):  
Linn Leppert ◽  
Rhett Kempe ◽  
Stephan Kümmel
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Binding Energies ◽  
Hydrogen Binding ◽  
Functional Theory

We investigate the electronic structure of nickel–palladium systems with first-principles density functional theory (DFT).

Catalytic reduction of SO2 by CO over Au4Pt2(CO)n and Au6Pt(CO)n clusters: a first-principles study

2017 ◽  
Vol 19 (43) ◽  
pp. 29278-29286 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei ◽  
Da-Yin Hua
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Catalytic Reduction ◽  
Density Functional Theory Calculations ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
First Principles Study ◽  
Gold Platinum

The catalytic properties of the magic gold–platinum bimetallic clusters (Au4Pt2 and Au6Pt) for the reduction of SO2 by CO, without or with preadsorbing CO molecules, are investigated using density functional theory calculations.

Actinide elements and germanium: a first-principles density functional theory investigation of the electronic and magnetic properties of ApGe (Ap = Ac–Lr) diatoms

RSC Advances ◽  
2014 ◽  
Vol 4 (103) ◽  
pp. 59331-59337 ◽  
Author(s):  
Run-Ning Zhao ◽  
Yanhong Yuan ◽  
Ju-Guang Han ◽  
Yuhua Duan
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Relativistic Effects ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Actinide Elements

The geometry and electronic and magnetic properties of ApGe (Ap = Ac–Lr) diatoms have been studied using first-principles density functional theory, with relativistic effects being taken into account.

Spin polarization properties at the spinterface of thiophene/Fe(100): First principles calculations

2017 ◽  
Vol 31 (11) ◽  
pp. 1750072
Author(s):  
L. L. Cai ◽  
Y. L. Tian ◽  
X. B. Yuan ◽  
G. C. Hu ◽  
J. F. Ren
Keyword(s):  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
The Other ◽  
Spin States ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Density Distributions ◽  
Spin Inversion ◽  
Thiophene Molecule

Based on density functional theory (DFT), the spin polarization properties of a thiophene molecule which is adsorbed at Fe (100) surface are discussed. A variety of horizontal and vertical adsorption configurations as well as their influences on the spin density distributions are studied in detail. The spin polarization comes from the [Formula: see text]-[Formula: see text] orbital coupling between the thiophene molecule and the electrode, which leads to the molecules’ energy level shifting and the density of states (DOS) broadening, so the two spin states near the Fermi level are exchange split. It is also found that the interfacial spin polarization is different under different contact configurations, and the biggest one will be obtained when the S atom is directly placed above the Fe atom at the horizontal direction. On the other hand, interface spin inversion can be obtained by adjusting the adsorption position, which will be helpful to build spin sensors.

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

The Damping Term, from First Principles

2017 ◽  
Author(s):  
Olle Eriksson ◽  
Anders Bergman ◽  
Lars Bergqvist ◽  
Johan Hellsvik
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Spin Dynamics ◽  
Damping Term ◽  
Functional Theory ◽  
Basic Principles ◽  
Sham Equation ◽  
Damping Parameter ◽  
Simulation Cell

In the previous chapters we described the basic principles of density functional theory, gave examples of how accurate it is to describe static magnetic properties in general, and derived from this basis the master equation for atomistic spin-dynamics; the SLL (or SLLG) equation. However, one term was not described in these chapters, namely the damping parameter. This parameter is a crucial one in the SLL (or SLLG) equation, since it allows for energy and angular momentum to dissipate from the simulation cell. The damping parameter can be evaluated from density functional theory, and the Kohn-Sham equation, and it is possible to determine its value experimentally. This chapter covers in detail the theoretical aspects of how to calculate theoretically the damping parameter. Chapter 8 is focused, among other things, on the experimental detection of the damping, using ferromagnetic resonance.

Sign in / Sign up

Export Citation Format

Share Document