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.

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 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.

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.

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