Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems

2011 ◽  
Vol 135 (15) ◽  
pp. 154101 ◽  
Author(s):  
Bernard Kirtman ◽  
Valentina Lacivita ◽  
Roberto Dovesi ◽  
Heribert Reis
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Field Polarization ◽  
Extended Systems ◽  
Electric Field Polarization

scholarly journals A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO

2016 ◽  
Vol 18 (32) ◽  
pp. 22122-22128 ◽  
Author(s):  
Fernando Buendía ◽  
Jorge A. Vargas ◽  
Marcela R. Beltrán ◽  
Jack B. A. Davis ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Surface ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Phase Versus ◽  
Combined Use

The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface. Our results show interesting effects on the geometries of the clusters on deposition. Two-dimensional clusters in the gas phase become three-dimensional and vice versa.

DENSITY FUNCTIONAL THEORY STUDY OF BINDING ENERGIES, 7Li NUCLEAR MAGNETIC SHIELDING, AND ELECTRIC FIELD GRADIENT TENSORS ON THE SMALL CLUSTERS OF LinHm (m ≤ n ≤ 4)

2007 ◽  
Vol 06 (04) ◽  
pp. 959-973 ◽  
Author(s):  
MEHDI D. ESRAFILI ◽  
FATEMEH ELMI ◽  
NASSER L. HADIPOUR
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Density Functional ◽  
Three Dimensional ◽  
Lithium Hydride ◽  
Binding Energies ◽  
Magnetic Shielding ◽  
Functional Theory

The binding energies, geometries, 7 Li magnetic shielding, and electric field gradient tensors of hydrogenated lithium clusters, Li n H m (m ≤ n ≤ 4), were studied via density functional theory approach. We optimized the structures using B3LYP functional and 6-311++G (2d,2p) basis set. The calculated binding energies of lithium hydride clusters indicate that hydrogenation energy of Li n H m clusters decreases as the number of hydrogen atoms within the cluster increases. Our calculations also showed that for n = 4 clusters, the three-dimensional structure is more stable than the planar one. The study of the trends in the 7 Li magnetic shielding isotropy, σiso, and anisotropies, Δσ, values are explained in terms of the interplay between the electronic and geometrical effects. The variations in the 7 Li nuclear quadrupole coupling constants, χ, and their associated asymmetry parameters, ηQ, for different isomers of the lithium hydride clusters and the influence of hydrogenation on the EFG tensors are also discussed. For n = 4, we obtained a noticeable difference in the χ value from the planar to the three-dimensional structures. The atoms in molecules (AIM) analysis at the Li–H bond critical point reveals remarkably different topographical properties of the charge density and associated Laplacian fields for the planar and three-dimensional lithium hydride clusters.

scholarly journals Electronic and excitonic properties of two-dimensional and bulk InN crystals

RSC Advances ◽  
2017 ◽  
Vol 7 (67) ◽  
pp. 42455-42461 ◽  
Author(s):  
Dan Liang ◽  
Ruge Quhe ◽  
Yingjie Chen ◽  
Liyuan Wu ◽  
Qian Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Three Dimensional ◽  
Optoelectronic Properties ◽  
Two Dimensional ◽  
Functional Theory ◽  
Excitonic Properties ◽  
Structural And Optoelectronic Properties

Motivated by potential extensive applications in nanoelectronics devices, we calculate structural and optoelectronic properties of two-dimensional InN as well as its three-dimensional counterparts by using density functional theory.

scholarly journals Strain and electric field tunable electronic structure of buckled bismuthene

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39546-39555 ◽  
Author(s):  
Ming-Yang Liu ◽  
Yang Huang ◽  
Qing-Yuan Chen ◽  
Ze-Yu Li ◽  
Chao Cao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory

Based on first-principles density functional theory calculations, we systemically study the properties of two-dimensional buckled single-layer bismuth (b-bismuthene).

scholarly journals Structure and Stability of B10N14: Cages, Sheets, and Rings

2019 ◽  
Vol 2019 ◽  
pp. 1-5
Author(s):  
Melanie Walker ◽  
Kelvin Jones ◽  
DaiQuan Noble ◽  
Marquavias Walker ◽  
Douglas L. Strout
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Three Dimensional ◽  
Basis Sets ◽  
Molecular Forms ◽  
Two Dimensional ◽  
Functional Theory ◽  
Structure And Stability

Boron nitride is a material similar to carbon in its ability to adopt numerous molecular forms, including two-dimensional sheets and three-dimensional cages and nanotubes. Boron nitride single molecules, such as B12N12, have isomeric forms that include rings and sheets, as well as cage forms analogous and isoelectronic to the carbon fullerenes. Such cages tend to be composed of squares and hexagons to allow perfect alternation of boron and nitrogen atoms, which is possible because of the 1 : 1 ratio of boron-to-nitrogen atoms. What about molecules in which this 1 : 1 ratio does not apply? In the current study, theoretical calculations are carried out on molecules of B10N14 to determine energetically favorable isomers. Density functional theory is used in conjunction with Dunning basis sets. Cage, sheet, and ring isomers are considered. Energetic trends are calculated and discussed, in comparison to comparable studies on B12N12.

scholarly journals Drastic change of magnetic anisotropy in Fe3GeTe2 and Fe4GeTe2 monolayers under electric field studied by density functional theory

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Dongwook Kim ◽  
Changhoon Lee ◽  
Bo Gyu Jang ◽  
Kyoo Kim ◽  
Ji Hoon Shim
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Magnetic Anisotropy ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Three Dimensional ◽  
Magnetic Anisotropy Energy ◽  
Functional Theory ◽  
3D Network ◽  
Out Of Plane

AbstractMagnetic anisotropy energy (MAE) is one of the most important properties in two-dimensional magnetism since the magnetization in two dimension is vulnerable to the spin rotational fluctuations. Using density functional theory calculation, we show that perpendicular electric field dramatically enhances the in-plane and out-of-plane magnetic anisotropies in Fe3GeTe2 and Fe4GeTe2 monolayers, respectively, allowing the change of easy axis in both systems. The changes of the MAE under the electric field are understood as the result of charge redistribution inside the layer, which is available due to the three-dimensional (3D) network of Fe atoms in the monolayers. As a result, we suggest that due to the unique structure of FenGeTe2 compounds composed by peculiar 3D networks of metal atoms, the MAE can be dramatically changed by the external perpendicular electric field.

Three-dimensional auxetic properties in group V–VI binary monolayer crystals X3M2 (X = S, Se; M = N, P, As)

2019 ◽  
Vol 21 (11) ◽  
pp. 5916-5924 ◽  
Author(s):  
Yan Chen ◽  
Xiangbiao Liao ◽  
Xiaoyang Shi ◽  
Hang Xiao ◽  
Yilun Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Mechanical Behaviors ◽  
Functional Theory ◽  
Group V

The mechanical behaviors of a series of two-dimensional (2-D) crystals X3M2 (X = S, Se; M = N, P, As) are explored through density functional theory (DFT) calculations.

scholarly journals Electronic properties of several two dimensional halides from ab initio calculations

2019 ◽  
Vol 10 ◽  
pp. 823-832 ◽  
Author(s):  
Mohamed Barhoumi ◽  
Ali Abboud ◽  
Lamjed Debbichi ◽  
Moncef Said ◽  
Torbjörn Björkman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Phonon Spectra

Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynamically stable. Additionally, we show that under an external electric field some of these systems exhibit a semiconductor-to-metal transition.

Formation and properties of iodine- and acetonitrile-functionalized two-dimensional Si materials: a Density Functional Theory study

2021 ◽  
Author(s):  
Dimitrios Kaltsas ◽  
Panagiotis Pappas ◽  
Leonidas Tsetseris
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
2D Materials ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Robust Methods ◽  
Density Functional Theory Study ◽  
Functional Theory

Topotactic transformations of suitable layered three-dimensional precursors are among the most robust methods to prepare two-dimensional (2D) materials based on silicon or germanium. Here we use Density Functional Theory calculations...

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