A study of the structural properties of SiC and GaN surfaces and their interfaces by first principle total energy calculation

2003 ◽  
Author(s):  
Xianqi Dai
Keyword(s):  
Total Energy ◽  
Structural Properties ◽  
Energy Calculation ◽  
First Principle ◽  
Total Energy Calculation

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.

scholarly journals QUMEC: Software for Quantum Mechanics First Principle Calculation in 3-Dimensional Real Space

2020 ◽  
Author(s):  
Hamed Hosseinzadeh
Keyword(s):  
Quantum Mechanics ◽  
Total Energy ◽  
Density Functional ◽  
Free Particle ◽  
Diffusion Constant ◽  
Atomic Scale ◽  
Electron Spin Polarization ◽  
Energy Calculation ◽  
First Principle ◽  
Total Energy Calculation

We present software on total energy calculation by quantum mechanics first principle method with a graphic user interface (GUI). Total energy calculation in this software is based on numerical analysis of time-dependent density functional (the used numerical method is finite difference time domain). QUMEC package has been equipped by common exchange-correlation energy terms with electron spin polarization calculation. With this package, users can calculate the total energy of the free particle, bulk materials, and materials with free surfaces at the atomic scale. The package is tested by several physical subjects, i.e., the surface energy of nano-LiCoO2 and diffusion constant of lithium atoms in LiNi­0.5Mn1.5O4.

Stoichiometric and Off-Stoichiometric Alloying in Silicide Compound Ti5Si3 By Nb or Cr Additions

1998 ◽  
Vol 552 ◽  
Author(s):  
Lanting Zhang ◽  
Jiansheng Wu
Keyword(s):  
Total Energy ◽  
Melting Temperature ◽  
Stoichiometric Composition ◽  
Primary Phase ◽  
Titanium Silicide ◽  
Energy Calculation ◽  
Alloying Element ◽  
Total Energy Calculation ◽  
Element Addition ◽  
Cr Addition

ABSTRACTTitanium silicide Ti5Si3 whose melting temperature is 2130°C bears the potential for very hightemperature application. This paper reports our results on the alloying behaviour of Nb or Cr addition to this compound. Total energy calculation shows that the substitution of Ti by Nb or Cr atoms in Ti5Si3 crystal stiffens the bonding between the atoms. In experiment, two means of alloying are considered: stoichiometric and off-stoichiometric alloying. Stoichiometric alloying in Ti5Si3 results in compounds consisting of single Ti5Si3 phase while off-stoichiometric alloying yields hypereutectic microstructure with Ti5Si3 being the primary phase. The Ti5Si3 phase in both cases dissolves certain amount of Nb or Cr alloying element and its composition agrees with the stoichiometric composition of (Ti,Nb) 5Si3 or (Ti,Cr) 5Si3 The moduli of the stoichiometric alloys increase with the increase of alloying element addition, indicating an enhancement in Ti5Si3crystal.

Semi-Empirical Tight-Binding Parameters for Total Energy Calculation in Zinc

1997 ◽  
Vol 491 ◽  
Author(s):  
A. Bere ◽  
A. Hairie ◽  
G. Nouet ◽  
E. Paumier
Keyword(s):  
Total Energy ◽  
Interatomic Potential ◽  
Tight Binding ◽  
Energy Calculation ◽  
Extended Defects ◽  
Binding Parameters ◽  
Total Energy Calculation ◽  
Tight Binding Method ◽  
The Stability ◽  
Semi Empirical

ABSTRACTThe semi-empirical tight-binding method is used to build up an interatomic potential in zinc. Using relaxed structures, the parameters are fitted to the lattice parameters, the elastic constants and the vacancy formation energy. The total energy calculation predicts the stability of the h.c.p. structure. The potential is used to calculate the energy of some extended defects: the basal stacking fault and two twin boundaries.

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