A Quantum Mechanical Study of the Thermal Conduction Across a ZrB2-SiC Interface as a Function of Temperature and Strain

2011 ◽  
Author(s):  
Vikas Samvedi ◽  
Vikas Tomar
Keyword(s):  
Density Functional Theory ◽  
Thermal Properties ◽  
First Principles ◽  
Thermal Conduction ◽  
Density Functional ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Atomistic analyses of thermal conduction across ZrB2/SiC based nanocomposite interface are performed using first principles density functional theory (DFT) with plane-wave basis sets. The changes in the thermal properties of nanocomposites have been analyzed under the effect of straining and temperature and compared for their phononic and electronic dependence.

A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory

2014 ◽  
Vol 16 (39) ◽  
pp. 21002-21015 ◽  
Author(s):  
M. Patel ◽  
F. F. Sanches ◽  
G. Mallia ◽  
N. M. Harrison
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Water Adsorption ◽  
Quantum Mechanical ◽  
Structure And Properties ◽  
Functional Theory ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Periodic hybrid-exchange DFT is used to explore the structure and properties of SnO2(110) and TiO2(110) surfaces in contact with water.

Study of absorption spectra of organic light emitting materials (triphenyl derivatives of amine): A quantum mechanical study

2017 ◽  
Vol 3 (01) ◽  
Author(s):  
Jitendra Kumar P. Deshmukh ◽  
Ankur Trivedi ◽  
Deep Kumar ◽  
Devesh Kumar
Keyword(s):  
Absorption Spectra ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Light Emitting ◽  
Organic Light ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study ◽  
Derivatives Of

Density Functional theory (DFT) is used to study the effect of substituents on the electronic and optical property of organic light emitting material 1,3,5-tris(4’-(1’’- phenyl-benzimidazol-2’’- yl)phenyl) amine (TPBB) and its derivatives (MeO-TPBB, Br-TPBB and Bu-TPBB ). TD – DFT has been used to study the absorption spectra of these molecules. This study suggests that each derivative of TPBB shows a UV – VIS spectra at slightly different frequency.

Lattice dynamics, phonon vibrational spectra, and thermal properties of tetragonal SrPt3P: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (32) ◽  
pp. 27060-27067 ◽  
Author(s):  
Xiu-Qing Zhang ◽  
Zhao-Yi Zeng ◽  
Yan Cheng ◽  
Guang-Fu Ji
Keyword(s):  
Density Functional Theory ◽  
Thermal Properties ◽  
Vibrational Spectra ◽  
First Principles ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
First Principles Study

The phonon vibrational spectra and thermal properties of the platinum-based superconductor SrPt3P are investigated by the generalized gradient approximation (GGA) in the framework of density functional theory (DFT).

scholarly journals Theoretical study of structure, vibrational and electronic spectra of isomers of methyl-3-methoxy-2-propenoate

2004 ◽  
Vol 2 (3) ◽  
pp. 456-479 ◽  
Author(s):  
Ajit Virdi ◽  
V. Gupta ◽  
Archna Sharma
Keyword(s):  
Electronic Spectra ◽  
Density Functional ◽  
Substantial Reduction ◽  
Basis Sets ◽  
Potential Energy Distribution ◽  
Functional Theory ◽  
Symmetry Coordinates ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Vibrational Bands

AbstractA systematic quantum mechanical study of the possible conformations, their relative stabilities, vibrational and electronic spectra and thermodynamic parameters of methyl-3-methoxy-2-propenoate has been reported for the electronic ground (S0) and first excited (S1) states using time-dependent and time-independent Density Functional Theory (DFT) and RHF methods in extended basis sets. Detailed studies have been restricted to the E-isomer, which is found to be substantially more stable than the Z-isomer. Four possible conformers c′Cc, c′Tc, t′Cc, t′Tc, of which the first two are most stable, have been identified in the S0 and S1 states. Electronic excitation to S1 state is accompanied with a reversal in the relative stability of the c′Cc and c′Tc conformers and a substantial reduction in the rotational barrier between them, as compared with the S0 state. Optimized geometries of these conformers in the S0 and S1 states are being reported. Based on suitably scaled RHF/6-31G** and DFT/6-311G** calculations, assignments have been provided to the fundamental vibrational bands of both these conformers in terms of frequency, form and intensity of vibrations and potential energy distribution across the symmetry coordinates in the S0 state. A complete interpretation of the electronic spectra of the conformers has been provided.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

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.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

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