scholarly journals Effective n-type F-doped MoSe2 monolayers

RSC Advances ◽  
2017 ◽  
Vol 7 (43) ◽  
pp. 26673-26679 ◽  
Author(s):  
Xu Zhao ◽  
Xiaonan Zhang ◽  
Tianxing Wang ◽  
Shuyi Wei ◽  
Lin Yang
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Formation ◽  
First Principles ◽  
Formation Energy ◽  
Ab Initio Simulation ◽  
Transition Level ◽  
Simulation Package ◽  
First Principles Method

Using a first-principles method, based on the Vienna Ab-initio Simulation Package (VASP), we have studied the electronic structure, formation energy and transition level of a MoSe2 monolayer doped with V and VII atoms.

Phases Stability of Ni-Mn-Ga Alloys Studied by Ab Initio Calculations

2014 ◽  
Vol 783-786 ◽  
pp. 1646-1651
Author(s):  
N. Xu ◽  
J.M. Raulot ◽  
Z.B. Li ◽  
Y.D. Zhang ◽  
J. Bai ◽  
...  
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Stable Phase ◽  
First Principles Calculations ◽  
Atomic Position ◽  
Functional Theory ◽  
Ab Initio Simulation ◽  
Formation Energies ◽  
Simulation Package

The phase stabilities and magnetic properties in Ni-Mn-Ga alloys are systematically investigated by means of the first-principles calculations within the framework of density functional theory using the vienna ab initio simulation package. The calculated formation energies show that the tetragonal NM martensite is the most stable phase compared with the cubic austenite and the modulated monoclinic martensite for stoichiometric Ni2MnGa. The atomic magnetic moment keeps constant in austenite and NM martensite, whereas those of Ni and Mn in the modulated martensite oscillate according to the atomic position. Furthermore, The formation energies of the various compositions have been systematically calculated.

First Principles Calculations for Metal/Ceramic Interfaces

1994 ◽  
Vol 357 ◽  
Author(s):  
M. W. Finnis ◽  
C. Kruse ◽  
U. SchÖnberger
Keyword(s):  
Electronic Structure ◽  
High Resolution ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Work Of Adhesion ◽  
First Principles Calculations ◽  
Resolution Electron ◽  
Metal Ceramic

AbstractWe discuss the recent first principles calculations of the properties of interfaces between metals and oxides. This type of calculation is parameter-free, and exploits the density functional theory in the local density approximation to obtain the electronic structure of the system. At the same time the equilibrium atomic structure is sought, which minimises the excess energy of the interface. Up to now calculations of this type have been made for a few model interfaces which are atomically coherent, that is with commensurate lattices. Examples are Ag/MgO and Nb/Al2O3. In these cases it has been possible to predict the structures observed by high resolution electron microscopy. The calculations are actually made in a supercell geometry, in which there are alternating nanolayers of metal and ceramic. Because of the effectiveness of metallic screening in particular, the interfaces between the nanolayers do not interfere much with each other.Besides the electronic structure of the interface, such calculations have provided values of the ideal work of adhesion. Electrostatic image forces in conjunction with the elementary ionic model provide a simple framework for understanding the results.An important role of such calculations is to develop intuition about the nature of the bonding, including the effects of charge transfer, which has formerly only been described in an empirical way. It may then be possible to build atomistic models of the metal/ceramic interaction which have a sound physical basis and can be calibrated against ab initio results. Simpler models are necessary if larger systems, including misfit dislocations and other defects, are to be simulated, with a view to understanding the atomic processes of growth and failure. Another area in which ab initio calculations can be expected to contribute is in the chemistry of impurity segregation and its effect at interfaces. Such theoretical tools are a natural partner to the experimental technique of high resolution electron energy loss spectroscopy for studying the local chemical environment at an interface.

Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method

2019 ◽  
Vol 170 ◽  
pp. 109172 ◽  
Author(s):  
Xuefeng Lu ◽  
Tingting Zhao ◽  
Qingfeng Lei ◽  
Xiaobin Yan ◽  
Junqiang Ren ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Co Doping ◽  
First Principles Method

Ferromagnetic properties, electronic structure, and formation energy of Ga0.9375M0.0625N (M=vacancy, Ca) by first principles study

2008 ◽  
Vol 104 (4) ◽  
pp. 043912 ◽  
Author(s):  
S. W. Fan ◽  
K. L. Yao ◽  
Z. L. Liu ◽  
G. Y. Gao ◽  
Y. Min ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Formation Energy ◽  
Ferromagnetic Properties ◽  
First Principles Study
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