scholarly journals An ab initio prediction study of the electronic structure and elastic properties of V3GeC2

2017 ◽  
Vol 11 (2) ◽  
pp. 82-86
Author(s):  
Guobing Ying ◽  
Fengchen Ma ◽  
Lin Su ◽  
Xiaodong He ◽  
Cheng Zhang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Functional ◽  
Energy Calculation ◽  
First Principle ◽  
Functional Theory ◽  
Lattice Constants ◽  
Total Energy Calculation ◽  
Ab Initio Prediction ◽  
Anisotropic Elastic

The electronic structure and elastic properties of the ternary layered carbide V3GeC2 were investigated by the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. It is found that the computed P63/mmc lattice constants and internal coordinates are a = 2.9636?, c = 17.2256? and zV2 = 0.1325, zC = 0.5712, respectively. The predictable cohesive energy of V3GeC2 reflects that it could be a stable Mn+1AXn phase like Ti3GeC2 and V2GeC, while the band structure shows that the V3GeC2 has anisotropic electrical conductivity, with a high density of states at the Fermi energy. The V3GeC2 exhibits potential anisotropic elastic properties, as well as self-lubricating and ductile behaviour, related to the V-Ge bonds being relatively weaker than the V-C bonds.

Electronic Structure and N-Type Doping in Diamond from First Principles

MRS Advances ◽  
2016 ◽  
Vol 1 (16) ◽  
pp. 1093-1098 ◽  
Author(s):  
Kamil Czelej ◽  
Piotr Śpiewak ◽  
Krzysztof J. Kurzydłowski
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Good Choice ◽  
Point Of View ◽  
Equilibrium Geometry ◽  
Energy Calculation ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Total Energy Calculation

ABSTRACTAn investigation of the electronic structure of charged vacancies and X(C), X=(As, Sb, P) substitutional centers in diamond has been carried out by means of ab initio density functional theory. The revised Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) was utilized for the total energy calculation. The equilibrium geometry, defect charge transition levels and energetics of the vacancies and substitutional centers were determined. It is found that substitutional As and Sb introduce a donor level into the band gap about 0.5 eV with respect to the conduction band minimum (CBM), therefore, these elements may be a good choice for achieving n-type diamond. From a technological point of view, however, fabrication of As and Sb doped diamond would be challenging due to its high, positive formation energy.

Compare Study of Electronic Structure, Chemical Bonding and Elastic Properties of Ti3AC2 (A=Al, Si, Sn) by First-Principles

2012 ◽  
Vol 624 ◽  
pp. 117-121 ◽  
Author(s):  
Fan Jun Zeng ◽  
Qing Lin Xia
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Chemical Bonding ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Hexagonal Phase ◽  
Partial Density ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Compare Study

The electronic structure, chemical bonding and elastic properties of Ti3AC2 (A=Al, Si, Sn) were investigated by generalized gradient approximation (GGA) based on density functional theory (DFT). The calculated lattice parameters and equilibrium volumes are in good agreement with the available experimental data. The density of state (DOS) and partial density of states (PDOS) show that the DOS at the Fermi level (EF) is located at the bottom of a valley and originate mainly from the Ti-3d electrons. Population analyses suggest that there are strong covalent bonding in Ti1-C and Ti2-C atoms in Ti3AC2 (A=Al, Si, Sn). Single-crystal elasticity constants were calculated and the polycrystalline elastic modules were estimated according to Voigt, Reuss and Hill’s approximations (VRH). The Young’s modulus Y, Poisson’s ratio ν and BH/GH are also predicted. Results conclude that the hexagonal phase Ti3AC2 (A=Al, Si, Sn) are mechanical stable and behaves in a brittle manner. Polycrystalline elastic anisotropy coefficients AB and AG are also derived from polycrystalline bulk modulus B and shear modulus G.

Structural and elastic properties of ZrN and HfN: ab initio study

2014 ◽  
Vol 92 (9) ◽  
pp. 1058-1061 ◽  
Author(s):  
Anurag Srivastava ◽  
Bhoopendra Dhar Diwan
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Zirconium Nitride ◽  
Energy Calculation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Hafnium Nitride ◽  
Zinc Blende ◽  
The Density Functional Theory ◽  
The Stability

The present paper discusses the density functional theory based stability analysis of zirconium nitride and hafnium nitride in its rocksalt (B1), CsCl (B2), and zinc blende (B3) type phases. The ground state total energy calculation approach of the system has been used through the generalized gradient approximation parameterized with revised Perdew–Burke–Ernzerhof as exchange correlation functional. The present theoretical analysis confirms the stability trend of phases from most stable to less stable as B1 → B2 → B3. The study also reports the analysis of elastic properties of these nitrides in its most stable B1-type phase.

First Principle Study of the Electronic Structure of Gd2SrAl2O7

2010 ◽  
Vol 434-435 ◽  
pp. 448-450
Author(s):  
J. Feng ◽  
Wei Pan ◽  
B. Xiao ◽  
Rui Fen Wu ◽  
Chun Lei Wan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
First Principle ◽  
Ionic Bond ◽  
Covalent Character ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
A Charge

The ground state electronic structure of Gd2SrAl2O7 are calculated using first principles, we found that only the Density functional theory (DFT) + U can correctly describe the Gd2SrAl2O7 as a charge-transfer type insulator. Gd-O and Al-O bonds have strong covalent character and Sr-O is a perfect ionic bond. The band gap of Gd2SrAl2O7is 3.9 eV, and it is opened due the large U correction for 4f orbit.

The Electronic Structure of Ga-Doped Hydrogen-Passivated Germanene: First Principle Study

2020 ◽  
Vol 833 ◽  
pp. 157-161
Author(s):  
Mauludi Ariesto Pamungkas ◽  
Husain ◽  
Achmad Kafi Shobirin ◽  
Tri Sugiono ◽  
Masruroh Masruroh
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Gap ◽  
Density Functional ◽  
Dft Calculation ◽  
First Principle ◽  
Hydrogen Passivation ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Hydrogenated Graphene

Germanene, which has the same structure as graphene, is an exciting novel 2D functionalized material that controls its band gap using functionalization. The effects of the Ga atom and hydrogen atoms on the structure of Ga-doped H-passivated germanene were investigated with a density functional theory (DFT) calculation. H-passivated germanene has a direct gap of 2.10 eV. Opening the band gap in the H-passivated germanene is due to transition from sp2 to sp3 orbital. Adsorption of the Ga adatom on H-site decrease the band gap to 1.38 eV. No interaction between Ga atoms and Hydrogen atoms was observed. Hence, their effects on the band structure of hydrogenated graphene were independent of each other. Our results suggest that hydrogen passivation combined with adsorption of the Ga adatoms could effectively control the band gap of germanene.

First-Principle Study of Electronic Structures of Y-Doped Mg2Si

2011 ◽  
Vol 689 ◽  
pp. 102-107 ◽  
Author(s):  
Wen Hao Fan ◽  
Rui Xue Chen ◽  
Pei De Han ◽  
Qing Sen Meng
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Density Functional ◽  
Energy Structure ◽  
First Principle ◽  
Functional Theory ◽  
Structure Relaxation ◽  
Substitution Site ◽  
The Density Functional Theory ◽  
Correlation Potential

The formation energy, structure relaxation and electronic structure of Mg2Si and Y-doped Mg2Si are investigated using first-principle calculations based the density functional theory. The general gradient approximation was used to treat the exchange and correlation potential. The calculated electronic structure shows that Mg2Si is a semiconductor with a direct gap of 0.27eV at G point. The preferential substitution site of Y inside Mg2Si is determined to be Mg. Y-doping makes the Si atoms around the impurity outward relaxation and increases the Seebeck coefficient, electrical conductivity and thermal conductivity of Mg2Si crystals simultaneously.

Electronic structure and optical properties of Ag-doped SnO2 nanoribbons

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 41819-41824 ◽  
Author(s):  
Bao-Jun Huang ◽  
Feng Li ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
Pei-Ji Wang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Tin Dioxide ◽  
Energy Calculation ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
Total Energy Calculation ◽  
Spin Polarized

Structural, electronic and optical properties have been calculated for Tin dioxide nanoribbons (SnO2 NRs) with both zigzag and armchair shaped edges by first principle spin polarized total energy calculation.

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