Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

2019 ◽  
Vol 21 (33) ◽  
pp. 18048-18058 ◽  
Author(s):  
Lukas Trombach ◽  
Sebastian Ehlert ◽  
Stefan Grimme ◽  
Peter Schwerdtfeger ◽  
Jan-Michael Mewes
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Density Functional ◽  
Chemical Nature ◽  
Main Group ◽  
Functional Theory ◽  
Main Group Elements ◽  
Bulk Properties ◽  
Computational Exploration

Presenting an accurate yet efficient plane-wave DFT approach for the computational exploration of the bulk properties of the super-heavy main-group elements including copernicium (Cn–Og, Z = 112–118).

First-principles calculations of structural, mechanical and electronic properties of TiNi-X (X=C, Si, Ge, Sn, Pb) alloys

2019 ◽  
Vol 33 (16) ◽  
pp. 1950167
Author(s):  
Dan Hong ◽  
Wei Zeng ◽  
Zhao Xin ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Mechanical Stability ◽  
Main Group ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Main Group Elements ◽  
Lattice Constants

We adopted the first-principles calculations within density functional theory (DFT) to investigate the structures, elastic, and electronic properties of ternary TiNi-X alloys with different four main-group elements by using the CASTEP code. The lattice constants and volumes increase gradually from C to Pb. The mechanical stability has been discussed by utilizing the criteria. All alloys are mechanically stable except TiNiPb. The values of Young’s modulus gradually decreased. Oppositely, the values of [Formula: see text]/[Formula: see text] and [Formula: see text] are increased, respectively. The ductility/brittleness of alloys is distinct. In addition, the width of pseudogap is gradually decreased, which is consistent with hardness, showing that the covanlency of TiNi-X alloys is decreased. Similarly, these properties of the remaining alloys are also discussed and results are stated in the paper.

ODE integration schemes for plane-wave real-time time-dependent density functional theory

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
Dependent Density

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

Molecular Dynamics Simulation of Germanium Nanoparticles

2003 ◽  
Vol 769 ◽  
Author(s):  
Sang H. Yang ◽  
Rajiv J. Berry
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Method ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Bulk Properties ◽  
Lattice Constants ◽  
Semiconductor Thin Films ◽  
Method Of Density Functional

AbstractNanoparticles are known to melt at temperatures well below the bulk melting point. This behavior is being exploited for the recrystallization of Germanium to form large-grain semiconductor thin films on flexible and low temperature substrates. The melting of Ge nanoparticles as a function of size was investigated using the ab-initio Harris functional method of density functional theory (DFT).The DFT code was initially evaluated for its ability to predict the bulk properties of crystalline Ge. A conjugate gradient method was employed for minimizing the multiphase atomic positional parameters of the diamond, BC8 and ST12 structures. The computed lattice constants, bulk moduli, and internal atomic positional parameters were found to agree well with other calculations and with reported experimental results.A constant temperature Nose-Hoover thermostat was added to the DFT code in order to compute thermal properties via molecular dynamics. The simulations were tested on a 13-atom Ge cluster, which was found to melt at 820 K. Further heating resulted in the cluster breaking up into two smaller clusters, which remained stable up to 1300K.

scholarly journals The effect of vacancies and the substitution of p-block atoms on single-layer buckled germanium selenide

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37815-37822 ◽  
Author(s):  
F. Ersan ◽  
H. Arkin ◽  
E. Aktürk
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Point Defects ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Functional Theory ◽  
Germanium Selenide ◽  
Spin Polarized

This paper investigates the effect of point defects of both hole (Ge, Se) and substitution doping of p-block elements, in single-layer b-GeSe, based on first principles plane wave calculations within spin-polarized density functional theory.

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