ChemInform Abstract: First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist′s Point of View

ChemInform ◽  
2013 ◽  
Vol 44 (8) ◽  
pp. no-no
Author(s):  
Christian Bonhomme ◽  
Christel Gervais ◽  
Florence Babonneau ◽  
Cristina Coelho ◽  
Frederique Pourpoint ◽  
...  
Keyword(s):  
First Principles ◽  
Point Of View ◽  
First Principles Calculation ◽  
Wave Method ◽  
Nmr Parameters ◽  
Projector Augmented Wave

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

2012 ◽  
Vol 112 (11) ◽  
pp. 5733-5779 ◽  
Author(s):  
Christian Bonhomme ◽  
Christel Gervais ◽  
Florence Babonneau ◽  
Cristina Coelho ◽  
Frédérique Pourpoint ◽  
...  
Keyword(s):  
First Principles ◽  
Point Of View ◽  
First Principles Calculation ◽  
Wave Method ◽  
Nmr Parameters ◽  
Projector Augmented Wave

scholarly journals First Principles Study of Bonding Mechanisms at the TiAl/TiO2 Interface

Metals ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 1298
Author(s):  
Alexander V. Bakulin ◽  
Sergey S. Kulkov ◽  
Svetlana E. Kulkova ◽  
Stephen Hocker ◽  
Siegfried Schmauder
Keyword(s):  
Chemical Bonding ◽  
First Principles ◽  
Interfacial Layer ◽  
Wave Method ◽  
Adhesion Properties ◽  
Work Of Separation ◽  
Contact Configuration ◽  
Bonding Mechanisms ◽  
Projector Augmented Wave ◽  
Layer Composition

The adhesion properties of the TiAl/TiO2 interface are estimated in dependence on interfacial layer composition and contact configuration using the projector augmented wave method. It is shown that a higher value of the work of separation is obtained at the interface between the Ti-terminated TiAl(110) surface and the TiO2(110)O one than at that with the Al-terminated alloy. An analysis of structural and electronic factors dominating the chemical bonding at the interfaces is carried out. It is shown that low bond densities are responsible for low adhesion at both considered interfaces, which may affect the spallation of oxide scale from the TiAl matrix.

Dynamical Simulations of Dry Oxidation and NO Annealing of SiO2/4H-SiC Interface on C-Face at 1500K: From First Principles

2010 ◽  
Vol 645-648 ◽  
pp. 483-486
Author(s):  
Toshiharu Ohnuma ◽  
Atsumi Miyashita ◽  
Masahito Yoshikawa ◽  
Hidekazu Tsuchida
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Oxidation Process ◽  
Plane Waves ◽  
Atomic Layer ◽  
Wave Method ◽  
Slab Model ◽  
Dry Oxidation ◽  
Dynamical Simulations ◽  
Projector Augmented Wave

We perform dynamical simulations of dry oxidation and NO annealing of the SiO2/4H-SiC C-face interface at 1500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. In the dry oxidation simulation, O atoms oxidize not only the C atoms at the SiC interface but also second-atomic-layer Si atoms in the SiC layer. Bilayer oxidation occurs in the oxidation process. The formation of C clusters that grow in the c-axis direction is observed. In the simulation of NO annealing, N atoms passivate interface C atoms. The density of N atoms saturates, then N atoms desorb as N2 molecules. CN molecules are formed by the abstraction of C atoms by the N atoms, and the CN molecules readily react at the interface. The formation of a Si3N structure is also observed.

First-Principles Calculation of the17O NMR Parameters of a Calcium Aluminosilicate Glass

2005 ◽  
Vol 109 (13) ◽  
pp. 6052-6060 ◽  
Author(s):  
Magali Benoit ◽  
Mickaël Profeta ◽  
Francesco Mauri ◽  
Chris J. Pickard ◽  
Mark E. Tuckerman
Keyword(s):  
First Principles ◽  
Aluminosilicate Glass ◽  
First Principles Calculation ◽  
Nmr Parameters ◽  
Calcium Aluminosilicate

Dynamical Simulation of SiO2/4H-SiC Interface on C-Face Oxidation Process: From First Principles

2008 ◽  
Vol 600-603 ◽  
pp. 591-596 ◽  
Author(s):  
Toshiharu Ohnuma ◽  
Atsumi Miyashita ◽  
Misako Iwasawa ◽  
Masahito Yoshikawa ◽  
Hidekazu Tsuchida
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Oxidation Process ◽  
Plane Waves ◽  
Interface Region ◽  
Wave Method ◽  
Slab Model ◽  
Dangling Bonds ◽  
Dynamical Simulation ◽  
Projector Augmented Wave

We perform a dynamical simulation of the SiO2/4H-SiC C-face interface oxidation process at 2500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. Oxygen molecules are dissociated in the SiO2 layers or by Si atoms at the SiO2 interface. The O atoms of the O2 molecule oxidize the C atoms at the SiC interface and form Si-C-O or CO2-C complexes. COx (x=1 or 2) molecules are desorbed from these complexes by thermal motion. COx molecules diffuse in the SiO2 layers when they do not react with dangling bonds. COx molecule formed during C-face oxidation more easily diffuse than those formed during Si-face oxidation in the interface region.

scholarly journals First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds II: the orthorhombic phases MgB7 and MgB12C2 and the boron modification γ-B28

2021 ◽  
Vol 23 (6) ◽  
pp. 3883-3897
Author(s):  
Martin Ludwig ◽  
Harald Hillebrecht
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculation ◽  
Nmr Parameters ◽  
Boron Modification

After referencing 11B NMR spectra for molecular icosahedral boranes and the subsequent transfer to boron-rich borides of the α-rB12 type, we show that NMR spectra of borides with four or five symmetry-independent boron atoms can also be calculated.

First Principles Calculations Study of Lithium-Montmorillonite for Humidity Sensor Application

2016 ◽  
Vol 1 ◽  
Author(s):  
Triati Dewi Kencana Wungu
Keyword(s):  
Electronic Structure ◽  
Water Molecule ◽  
First Principles ◽  
Density Functional ◽  
Humidity Sensor ◽  
Point Of View ◽  
First Principles Calculation ◽  
Repulsive Interaction ◽  
Hydrogen Atoms ◽  
Sensor Application

In this study, we performed calculations on the water molecule adsorbed on lithium montmorillonite using first principles-calculation by means of electronic-structure calculation, with emphasis on approaches based on Density Functional Theory (DFT). The mechanism of water molecule adsorption on the surface of lithium-montmorillonite was investigated from the electronic structure point of view to seek the possibility of using montmorillonite as humidity sensor. The effects of the Van der Waals force to the electronic properties of water molecule on the surface of montmorillonite was also considered and obtained that the structure is more stable energetically. The interaction of water molecule with surface of montmorillonite yields the rotation of the hydrogen atoms of water molecule due to the occurrence of repulsive interaction between two positive ions of hydrogen of water molecule and lithium. From the calculations, lithium-montmorillonite can be considered as a good material for humidity sensor application since there is an electrical change observed even though it is a relatively small that is 0.657 eV.

First-Principles Calculation of Elastic Properties of TiB2 and ZrB2

2010 ◽  
Vol 150-151 ◽  
pp. 40-43 ◽  
Author(s):  
H.Y. Wang ◽  
F.Y. Xue ◽  
Nai Hui Zhao ◽  
De Jun Li
Keyword(s):  
Density Functional Theory ◽  
Elastic Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principles Calculation ◽  
Wave Method ◽  
Functional Theory ◽  
Plane Wave Method

Based on Density Functional Theory (DFT), using first-principles pseudopotential plane wave method, elastic properties and electronic structure of TiB2 and ZrB2 were calculated. The elastic constants of these compounds were calculated by Voigt-Reuss-Hill method. The results show that the elastic modulus of TiB2 and ZrB2 are 594 and 520 GPa, and the shear modulus are 268 and 229 GPa, respectively. Pugh empirical criterion and Poisson's ratio show that the two compounds are very brittle, and the brittleness of TiB2 is higher than ZrB2. Finally, the differences in elastic properties between TiB2 and ZrB2 result form their electronic structures.

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