scholarly journals Ab initio и экспериментальное исследование колебательных свойств кристаллов TlFeS-=SUB=-2-=/SUB=- и TlFeSe-=SUB=-2-=/SUB=-

2021 ◽  
Vol 63 (10) ◽  
pp. 1637
Author(s):  
З.А. Джахангирли ◽  
Р.Г. Велиев ◽  
И.А. Мамедова ◽  
З.И. Бадалова ◽  
Д.А. Мамедов ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Scattering ◽  
Ab Initio ◽  
Density Functional ◽  
Vibrational Properties ◽  
Site Symmetry ◽  
Functional Theory ◽  
Infrared Reflection ◽  
Raman Modes ◽  
Ir Light

The lattice vibrational properties of TlFeS2 and TlFeSe2 crystals have been studied experimentally using Raman scattering (RS) and infrared reflection (IR) light, as well as theoretically using density functional theory (DFT). The complete vibrational representation, based on the analysis of the factor site symmetry, contains 12 active Raman modes and 9 IR active modes. 6 RS active and 3 IR active modes of them for TlFeS2, and 4 RS active and 3 IR active modes for TlFeSe2 were experimentally detected and identified.

Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure

2015 ◽  
Vol 17 (14) ◽  
pp. 9454-9464 ◽  
Author(s):  
V. Monteseguro ◽  
P. Rodríguez-Hernández ◽  
H. M. Ortiz ◽  
V. Venkatramu ◽  
F. J. Manjón ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Ab Initio ◽  
Density Functional ◽  
Vibrational Properties ◽  
Functional Theory ◽  
The Density Functional Theory

An ab initio study of the structural, elastic and vibrational properties of the lutetium gallium garnet (Lu3Ga5O12) under pressure has been performed in the framework of the density functional theory, up to 95 GPa.

AB INITIO STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ADSORBATES: CO ON Cu(001)

1997 ◽  
Vol 04 (05) ◽  
pp. 885-889 ◽  
Author(s):  
ANDREA DAL CORSO ◽  
ALFONSO BALDERESCHI
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Local Density ◽  
Vibrational Properties ◽  
Density Approximation ◽  
Clean Surface ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Structural And Electronic Properties

We present an ab initio study of the structural, electronic and vibrational properties of CO on Cu(001). We use density functional theory in the local density approximation (DFT-LDA) and Vanderbilt ultrasoft pseudopotentials. A full structural minimization of the clean Cu(001) surface, of the 1 × 1 and c(2 × 2) CO covered surfaces is performed. The first layer of the clean surface relaxes inwards by -3.1%, while the first Cu layer of the 1 × 1 CO covered surface relaxes outwards by +0.5%. On the c(2 × 2) surface the Cu atoms directly under CO relax outwards by 0.7%, while the others relax inwards by -2.5%. The electronic structure and the work function of the relaxed surfaces are presented. Preliminary results for the CO vibrational frequencies are given in the limit of full coverage.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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