Band Structure of CdIn2S4 by Heine-Abarenkov Model Potential Method

1974 ◽  
Vol 36 (3) ◽  
pp. 780-785 ◽  
Author(s):  
Masahiro Inoue ◽  
Makoto Okazaki
Keyword(s):  
Band Structure ◽  
Potential Method ◽  
Model Potential

Band Structure of TlCl by Heine-Abarenkov Model Potential Method

1971 ◽  
Vol 31 (5) ◽  
pp. 1313-1322 ◽  
Author(s):  
Masahiro Inoue ◽  
Makoto Okazaki
Keyword(s):  
Band Structure ◽  
Potential Method ◽  
Model Potential

Calculation of Pairwise Effective Potentials in the Disordered Ni-22.5at.%Fe Alloy Using Model Potential Method with Account of Size Effect

2021 ◽  
Vol 323 ◽  
pp. 125-129
Author(s):  
Valentin Silonov ◽  
Lkhamsuren Enkhtor
Keyword(s):  
Size Effect ◽  
Short Range ◽  
Short Range Order ◽  
Potential Method ◽  
Model Potential ◽  
Order Parameters ◽  
Range Order ◽  
Disorder Phase Transition ◽  
Effective Potentials ◽  
Atomic Displacements

Pairwise effective potentials in first seventeen shells of the Ni-22.5at.%Fe alloy are calculated using model potential method with account of the linear size effect. Using obtained values of pairwise effective potentials, the short range order parameters on the first seventeen shells of alloy are calculated by Krivoglaz-Clapp-Moss method. The calculated values ​​of the short-range order parameters were fitted to the experimental values ​​by varying the parameters of static atomic displacements. Reliable value of critical temperature of order-disorder phase transition in Ni-22.5at.%Fe alloy was calculated using obtained meanings of pairwise effective potentials.

scholarly journals The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

2001 ◽  
Vol 114 (14) ◽  
pp. 6000-6006 ◽  
Author(s):  
Kyosuke Motegi ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Potential Method ◽  
Model Potential

First-principles studies of the elastic and magnetic properties of monolayer CrN

2021 ◽  
Author(s):  
Tai Ma ◽  
Jia Wang ◽  
Xu Li ◽  
Min Pu
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
Strain Analysis ◽  
Exchange Interactions ◽  
Potential Method ◽  
Graphene Monolayer ◽  
Electronic Band ◽  
Spin Electronics

Two-dimensional (2D) materials with robust ferromagnetism properties have high potentials for application in the field of spintronics. However, extensively pursued 2D sheets, including pure graphene, monolayer BN, and layered transition metal dichalcogenides, are either nonmagnetic or weakly magnetic. The elastic, electronic and magnetic properties of monolayer CrN are calculated using the plane wave pseudo potential method based on first-principles density function theory. Upon determining through calculation that the structure of the monolayer CrN nanosheet is stable, its layer modulus [Formula: see text] shows that its strain resistance is stronger than that of graphene. Through strain analysis, materials with a monolayer CrN type of structure can be obtained. It is determined that 10% of the change in equilibrium area is still applicable to the 2D EOS, showing that this structure is quite stable. The spin-polarized electronic band structure is also calculated under different plane symmetry strains. The plane strain can be used to effectively adjust the metallic and magnetic properties of the material. Analyses of the band structure and density of states reveal that this material is half-metallic, where the origin of the ferromagnetism is related to [Formula: see text]–[Formula: see text] exchange interactions between the Cr and N atoms. Monolayer CrN has semimetallic properties and strong ferromagnetic (FM) properties. The FM effect can enhance the stability of the material. The results show that monolayer CrN is a semimetallic material with good elastic properties and a strong FM property. This material is therefore expected to have good application rospects in the field of spin electronics.

Study of the possibility of calculating atomic structures by the model-potential method

1978 ◽  
Vol 18 (4) ◽  
pp. 505-513
Author(s):  
V. F. Demekhin ◽  
V. L. Sukhorukov ◽  
Yu. I. Bairachnyi
Keyword(s):  
Potential Method ◽  
Model Potential ◽  
Atomic Structures
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