STRUCTURAL AND ELECTRONIC PROPERTIES AND PHONONS OF PLATINUM NITRIDES BY DENSITY FUNCTIONAL THEORY

2011 ◽  
Vol 25 (11) ◽  
pp. 1543-1551 ◽  
Author(s):  
PRAFULLA K. JHA ◽  
SANJAY D. GUPTA ◽  
SANJEEV K. GUPTA ◽  
DAVOR KIRIN
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Calculated Data ◽  
High Symmetry ◽  
Phonon Modes ◽  
Functional Theory ◽  
Unified Study ◽  
Structural And Electronic Properties ◽  
Zone Centre ◽  
Two Phases

Using first principles calculations, we provide here a unified study of structural and electronic properties along with frequency of phonon modes at some high-symmetry points of the Brillouin zone for the noble metal nitride platinum nitride (PtN) by using PWSCF code. Our calculations are performed for two phases viz. zincblende and rocksalt. The present study predicts the zincblende structure as the most probable crystal structure out of two, besides it being metallic. The calculated structural and electronic properties and zone centre phonon modes are in good agreement with the experimental and other calculated data.

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

2017 ◽  
Vol 22 (1) ◽  
pp. 41-50
Author(s):  
Ram Prasad Sedhain ◽  
Gopi Chandra Kaphle
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
Tight Binding ◽  
Calculated Data ◽  
Modern Technology ◽  
Fundamental Aspect ◽  
Bulk State ◽  
Error Bar ◽  
Structural And Electronic Properties

Transition metal di-chalcogenides (MX2) M=(Mo, W) and X=(S, Se) in bulk state are of great interest due to their diverse applications in the field of modern technology as well as to understand the fundamental aspect of Physics. We performed structural and electronic properties of selected systems using density functional theory implemented in Tight Binding Linear Muffin- tin Orbital (TBLMTO) approach with subsequent refinement. The structural optimization is performed through energy minimization process and lattice parameters of optimized structures for MoS2, MoSe2, WS2 and WSe2 are found to be 3.20Å, 3.34Å, 3.27Å and 3.34Å respectively, which are within the error bar less than 5% with experimental values. The band gaps for all TMDCs are found to be of indirect types with semiconducting behaviours. The values of band gap of MoS2, MoSe2, WS2 and WSe2 in bulk state are found to be 1.16eV, 108eV, 1.50eV and 1.29eV respectively which are comparable with experimental and previously calculated data. Due to the symmetric nature of up spin and down spin channels of Density of States (DOS) all the systems selected are found to be non magnetic. However it fully supports the results obtained from band structure calculations. The potential and charge distributions plots support the results. The charge density plots reveals the covalent nature of bond in (100) plane. However (110) plane shows mixed types of bonding.Journal of Institute of Science and TechnologyVolume 22, Issue 1, July 2017, page: 41-50

scholarly journals Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

2021 ◽  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Energy Band Structure ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

scholarly journals Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin-1-yl-penta- 1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5- methyl-1H-pyrimidine-2,4dione molecule

2018 ◽  
Vol 33 (1) ◽  
pp. 71
Author(s):  
Ali Hashem Essa ◽  
A. F. Jalbout
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Molecular Orbital Calculations ◽  
Active Molecule ◽  
Dft Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

STRUCTURAL AND ELECTRONIC PROPERTIES OF (CnLi)+ CLUSTER IONS

2005 ◽  
Vol 16 (02) ◽  
pp. 271-280
Author(s):  
EFE YAZGAN ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Frequencies ◽  
Cluster Ions ◽  
Functional Theory ◽  
B3lyp Level ◽  
Structural And Electronic Properties

The structural and electronic properties of ( C n Li )+ cluster ions with n =1–6 and n =20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.

Sign in / Sign up

Export Citation Format

Share Document