Density functional theory—projected local density of states—based estimation of Schottky barrier for monolayer MoS2

2018 ◽  
Vol 124 (1) ◽  
pp. 014502 ◽  
Author(s):  
Junsen Gao ◽  
Dipanjan Nandi ◽  
Manisha Gupta
Keyword(s):  
Density Functional Theory ◽  
Schottky Barrier ◽  
Density Of States ◽  
Density Functional ◽  
Local Density ◽  
Local Density Of States ◽  
Monolayer Mos2 ◽  
Functional Theory

Compton Scattering and Electronic Properties of Tungsten Ditelluride

2013 ◽  
Vol 209 ◽  
pp. 107-110 ◽  
Author(s):  
Gunjan Arora ◽  
B.L. Ahuja
Keyword(s):  
Density Functional Theory ◽  
Density Of States ◽  
Density Functional ◽  
Local Density ◽  
Measured Data ◽  
Compton Profile ◽  
Energy Bands ◽  
Functional Theory ◽  
Atomic Orbitals ◽  
Hartree Fock

We report the first ever isotropic experimental Compton profile of tungsten ditelluride using 20 Ci 137Cs Compton spectrometer. To compare our experimental data, we have also computed the Compton profiles, energy bands, density of states and band gap using Hartree-Fock and density functional theory within linear combination of atomic orbitals. The measured data is found to be in better accordance with the generalised gradient approximation of density functional theory than Hartree-Fock and local density approximation. We have discussed the nature of bonding in WTe2 using energy bands and density of states.

Structural, Electronic and Dynamical Properties of Binary Alloy Zr-Al Using Density Functional Theory

2016 ◽  
Vol 1141 ◽  
pp. 204-209
Author(s):  
Hardik L. Kagdada ◽  
Hiral J. Trivedi ◽  
Sharad B. Pillai ◽  
Narayan N. Som ◽  
Prafulla K. Jha
Keyword(s):  
Density Functional Theory ◽  
Density Of States ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Local Density ◽  
Theoretical Data ◽  
Al Alloy ◽  
Electronic Band ◽  
Functional Theory ◽  
End Members

The structural, electronic, dynamical and thermodynamical properties of binary Zr-Al alloy (Zr3Al) with its end members are studied using the first principles calculations based on density functional theory. We have employed the Perdew-Zunger local density approximation as the exchange correlational functional in these calculations. There is a good agreement between present and available and experimental and other theoretical data. The calculated electronic band structure and density of states suggest that the Zr-Al alloy and its end members are metallic in nature consistent with earlier studies. Full phonon dispersion curves and phonon density of states are also calculated which show the dynamical stability of these compounds at zero pressure. The temperature dependence of the thermodynamical functions are also presented.

Density Functional Theory Approach for Muon Sites Estimation in Mn3Sn

2021 ◽  
Vol 1028 ◽  
pp. 199-203
Author(s):  
Fiqhri Heda Murdaka ◽  
Edi Suprayoga ◽  
Abdul Muizz Pradipto ◽  
Kohji Nakamura ◽  
Agustinus Agung Nugroho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Theory Approach ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electrostatic Potential Calculation ◽  
A Site ◽  
Linearized Augmented Plane Wave

We report the estimation of muon sites inside Mn3Sn using density functional theory based on the full-potential linearized augmented plane wave (FLAPW) calculation. Our calculation shows that the Perdew–Burke–Ernzerhof (PBE) Generalized-Gradient Approximation (GGA) functional is closer to the experimental structure compared to the von Barth-Hedin Local Density Approximation (LDA)-optimized geometry. The PBE GGA is therefore subsequently used in FLAPW post-calculation for the electrostatic potential calculation to find the local minima position as a guiding strategy for estimating the muon site. Our result reveals at least two muon sites of which one is placed at the center between two Mn-Sn triangular layers (A site) and the other at the trigonal prismatic site of Sn atom (B site). The total energy of Mn3Sn system in the presence of muon at A site or B site are compared and we find that A site is a more favorable site for muon to stop.

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).

Excitation Spectra in the Time-Dependent Density-Functional Theory with Gradient Correction

1999 ◽  
Vol 579 ◽  
Author(s):  
Naoto Uimezawa ◽  
Susumu Saito
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Oscillator Strengths ◽  
Time Dependent ◽  
Basis Set ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Gradient Correction ◽  
Dependent Density

ABSTRACTWe study tile optical absorption spectra of Na clusters using the time-dependent density-functional theory with gradient correction. A jellium-sphere background model, which is free from basis-set incompleteness error and is suitable for the comparison of various theoretical methods, is adopted. For energies of surface-plasinon excitations governing profiles of photoabsorption spectra with huge oscillator strengths., the gradient correction by van Leeiiwen and Baerends with correct asymptotic behavior of the effective potential is found to show considerable improvement over the time-dependent local-density approximation.

Some applications of local density functional theory to the calculation of reaction energetics

1993 ◽  
Vol 85 (1-3) ◽  
pp. 127-136 ◽  
Author(s):  
Peter Politzer ◽  
Jorge M. Seminario ◽  
Monica C. Concha ◽  
Jane S. Murray
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Local Density Functional

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

Tuning the Schottky barrier height in a multiferroic In2Se3/Fe3GeTe2 van der Waals heterojunction

Nanoscale ◽  
2021 ◽  
Author(s):  
Maria Javaid ◽  
Patrick David Taylor ◽  
Sherif Abdulkader Tawfik ◽  
Michelle Jeanette Sapountzis Spencer
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Schottky Barrier ◽  
Barrier Height ◽  
Density Functional ◽  
Schottky Barrier Height ◽  
Van Der Waals ◽  
Ferroelectric Material ◽  
Functional Theory ◽  
Significant Interest

The ferroelectric material In2Se3 is currently of significant interest due to its built-in polarisation characteristics that can significantly modulate its electronic properties. Here we employ density functional theory to determine...

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