First-Principles Calculation of the17O NMR Parameters in Ca Oxide and Ca Aluminosilicates:  the Partially Covalent Nature of the Ca−O Bond, a Challenge for Density Functional Theory

2004 ◽  
Vol 126 (39) ◽  
pp. 12628-12635 ◽  
Author(s):  
Mickaël Profeta ◽  
Magali Benoit ◽  
Francesco Mauri ◽  
Chris J. Pickard
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Nmr Parameters ◽  
Covalent Nature

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7941-7949 ◽  
Author(s):  
Naeem Shahzad ◽  
Akhtar Hussain ◽  
Naeem Mustafa ◽  
Nisar Ali ◽  
Mohammed Benali Kanoun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
P Adsorption ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

scholarly journals HfS2/MoTe2 vdW heterostructure: bandstructure and strain engineering based on first-principles calculation

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2615-2623 ◽  
Author(s):  
Xinge Yang ◽  
Xiande Qin ◽  
Junxuan Luo ◽  
Nadeem Abbas ◽  
Jiaoning Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Van Der Waals ◽  
Strain Engineering ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Vdw Heterostructure

In this study, a multilayered van der Waals (vdW) heterostructure, HfS2/MoTe2, was modeled and simulated using density functional theory (DFT).

scholarly journals Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52449-52455 ◽  
Author(s):  
Qiang Zhao ◽  
Zheng Zhang ◽  
Xiaoping Ouyang
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Calculation Method ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

scholarly journals The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

2016 ◽  
Vol 2016 ◽  
pp. 1-8
Author(s):  
Fuda Guo ◽  
Junyan Wu ◽  
Shuai Liu ◽  
Yongzhong Zhan
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Indium Content ◽  
The Other ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Structure And Properties ◽  
Functional Theory ◽  
Formation Enthalpies

The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT). The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G) validate that InZr3has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness ofα-In3Zr is higher than the other In-Zr compounds.

First-principles study of Li decorated coronene graphene

2017 ◽  
Vol 31 (29) ◽  
pp. 1750216
Author(s):  
Yafei zhang ◽  
Xinlu Cheng
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Adsorption Energy ◽  
First Principles ◽  
Density Functional ◽  
Department Of Energy ◽  
First Principles Calculation ◽  
Hydrogen Storage Materials ◽  
Functional Theory ◽  
The Us

We use the first-principles calculation based on density functional theory (DFT) to investigate the hydrogen storage of Li decorated coronene graphene. Our result indicates that single Li atom can adsorb three H2 molecules and the adsorption energy per H2 is −0.224 eV. When four Li atoms doped, the largest hydrogen gravimetric density is 6.82 wt.% and this is higher than the 2017 target by the US department of energy (DOE). Meanwhile, the adsorption energy per H2 is −0.220 eV, which is suitable for H2 molecules to store. Therefore, Li decorated coronene graphene will be a candidate for hydrogen storage materials in the future.

scholarly journals Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene

2021 ◽  
Author(s):  
Yonghu Wang ◽  
Shuangying Lei ◽  
Ran Gao ◽  
Xiaolong Sun ◽  
Jie Chen
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
First Principles ◽  
Density Functional ◽  
Metal Clusters ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Gas Molecule ◽  
Metal Decoration ◽  
Gas Molecules

Abstract Using the first-principles calculation based on density functional theory (DFT), we systematically studied the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes. To avoid the formation of metal clusters on the surface of phosphorene, eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) with bulk cohesive energy less than the binding energy on the phosphorene are considered. Except for H2S on Tl-decorated phosphorene, all metal decorations can improve the adsorption strength of phosphorene to sulfur-based gas molecules, and Eads(H2S) < Eads(SO2) < Eads(SO3) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit interesting magnetic and electrical changes after sulfur-based gas molecule adsorptions, indicating that these metal-decorated phosphorene systems are promising to be used for the detection and removal of sulfur-based gas molecules.

scholarly journals First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method

2019 ◽  
Vol 1 (1) ◽  
Author(s):  
Benjamin Walker
Keyword(s):  
Density Functional Theory ◽  
Configuration Interaction ◽  
First Principles ◽  
Density Functional ◽  
Energy Levels ◽  
Computational Method ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Racah Parameters ◽  
Analytic Computation

Computation of highly-localized multiplet energy levels of transition metal dopants is essential to the design of materials such as laser host crystals. A purely first-principles density functional theory-configuration interaction (DFT-CI) hybrid computational method has been developed to accurately compute multiplet energy levels for single atoms of carbon, nitrogen, oxygen, sodium, aluminum, silicon, titanium, and chromium. The multiplet energy levels have been computed with close experimental agreement in terms of magnitude and degeneracy, and the method does not depend on empirical information (i.e. Racah parameters). The computed multiplet energy level results are distributed according to term symbols, which are then compared to experimentally-observed multiplet energy levels. The hybrid method consists of analytic computation of two-electron integrals via the DFT-based orthogonalized linear combination of atomic orbitals (OLCAO) method, which are subsequently used as input for the CI-based discrete variational multi-electron (DVME) method to obtain the multiplet energy values.Keywords: exchange-correlation; elecron repulsion integral; multiplet; DVME; OLCAO; density functional theory; configuration interaction

scholarly journals Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene

2020 ◽  
Author(s):  
Shuangying Lei ◽  
Ran Gao ◽  
Xiaolong Sun ◽  
Jie Chen
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
First Principles ◽  
Density Functional ◽  
Metal Clusters ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Gas Molecule ◽  
Metal Decoration ◽  
Gas Molecules

Abstract Using the first-principles calculation based on density functional theory (DFT), we systematically studied the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes. To avoid the formation of metal clusters on the surface of phosphorene, eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) with bulk cohesive energy less than the binding energy on the phosphorene are considered. Except for H2S on Tl-decorated phosphorene, all metal decorations can improve the adsorption strength of phosphorene to sulfur-based gas molecules, and Eads(H2S) < Eads(SO2) < Eads(SO3) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit interesting magnetic and electrical changes after sulfur-based gas molecule adsorptions, indicating that these metal-decorated phosphorene systems are promising to be used for the detection and removal of sulfur-based gas molecules.

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