A Multi-Atom, Self-Consistent, Relativistic Kkr Electronic Structure Program: Numerical Aspects and Applications

1991 ◽  
Vol 253 ◽  
Author(s):  
G. Y. Guo ◽  
W. M. Temmerman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Elastic Constants ◽  
Numerical Techniques ◽  
Structure Program ◽  
Energy Calculations ◽  
Electronic And Magnetic Properties ◽  
Static Spin ◽  
Self Consistent

ABSTRACTA KKR program for self-consistent electronic structure and total energy calculations of complex solids has been developed. This program has been used to study structural, electronic and magnetic properties of a number of solids. In this paper, we give a description of several numerical techniques used in this KKR program which might be of use to other practitioners. We also present some results obtained using this program: c/a ratio of hexagonal Y, elastic constants of Mo, TiC and MgO, and static spin susceptibility of Pd.

scholarly journals Structural, electronic and magnetic properties of the MnGa(111)-1 × 2 and 2 × 2 reconstructions: Spin polarized first principles total energy calculations

2017 ◽  
Vol 419 ◽  
pp. 286-293 ◽  
Author(s):  
Reyes Garcia-Diaz ◽  
Gregorio H. Cocoletzi ◽  
Andrada-Oana Mandru ◽  
Kangkang Wang ◽  
Arthur R. Smith ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Total Energy ◽  
First Principles ◽  
Energy Calculations ◽  
Electronic And Magnetic Properties ◽  
Spin Polarized

EFFECT OF ALLOYING ON THE ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF AgFe, AuFeand CuFe

2003 ◽  
Vol 17 (03) ◽  
pp. 281-291
Author(s):  
AIN-UL HUDA ◽  
MESBAHUDDIN AHMED ◽  
AMAL HALDER ◽  
A. MOOKERJEE
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Noble Metals ◽  
The Self ◽  
Electronic And Magnetic Properties ◽  
Self Consistent ◽  
Augmented Space ◽  
Effect Of Alloying

We use the self-consistent, augmented space recursion technique to study the electronic structure and magnetic properties of alloys of the transition metal Fe with the noble metals Cu, Ag and Au. We analyze the effect of hybridization between the constituent bands on the electronic and magnetic properties.

Full Potential, Total Energy Lmto Calculation of Interface Structure in Ti-C and W-C Superlattices

1988 ◽  
Vol 141 ◽  
Author(s):  
David L. Price ◽  
Bernard R. Cooper
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Equilibrium Structure ◽  
Crystallographic Structure ◽  
Full Potential ◽  
Energy Calculations ◽  
Self Consistent ◽  
Electronic Structure Methods ◽  
Low Symmetry

AbstractWe discuss calculations of the electronic and crystallographic structure at the interfaces of titanium-carbon and tungsten-carbon superlattices. Specifically, we present total energy calculations for an arrangement of atoms designed to allow direct investigation of the competition between the formation of M-C bonds and C-C bonds. We conclude that the equilibrium structure is dominated by C-C bonding and so find that the interface has a graphite-like atomic arrangement rather than a carbide-like arrangement. These total energy calculations have been performed using a recently developed self-consistent linear combination of muffin-tin orbitals electronic structure method. This is a full-potential, all-electron, variation on standard LMTO electronic structure methods and, along with careful self-consistent determination of the parameters involved, allows accurate total energy calculations of the type of low symmetry systems involved in this study.

An ab initio investigation of the electronic and magnetic properties of graphite and nickel-doped graphite

2021 ◽  
Vol 93 (4) ◽  
pp. 40401
Author(s):  
Abdellah Sellam ◽  
El Kebir Hlil ◽  
Rodolphe Heyd ◽  
Abdelaziz Koumina
Keyword(s):  
Magnetic Properties ◽  
Total Energy ◽  
Magnetic Moments ◽  
Structure Optimization ◽  
Crystallographic Structure ◽  
Ni Doping ◽  
Potential Approximation ◽  
Metallic Behavior ◽  
Electronic And Magnetic Properties ◽  
Forms Of Carbon

In this paper, the KKR (Korringa, Kohn, and Rostoker) is presented with coherent potential approximation methods which is used to investigate the electronic and magnetic properties of allotropic graphite forms of carbon and nickel-doped graphite. The density of states (DOS), band structure, total energy, and the magnetic moments of atoms are computed. The crystallographic structure optimization is carried out by evaluating the total energy as a function of unit lattice parameters. The DOS analysis reveals a partially metallic behavior of the compound. The magnetism vs the Ni-doping content in C1−xNix is also investigated by computing moments induced on atoms; the sensitivity of the magnetism to Ni-doping is also analyzed.

scholarly journals Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Xian-Yang Feng ◽  
Zhe Wang ◽  
Chang-Wen Zhang ◽  
Pei-Ji Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Zno Nanosheets ◽  
Doped Zno

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.

Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

2020 ◽  
Vol 22 (4) ◽  
pp. 2498-2508 ◽  
Author(s):  
Lingling Yu ◽  
Shoutian Sun ◽  
Xiang Ye
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Period Length ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

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