Co/Cu INTERFACE ELECTRONIC STRUCTURES STUDY FROM FIRST-PRINCIPLES

2006 ◽  
Vol 20 (25n27) ◽  
pp. 3623-3628 ◽  
Author(s):  
JIAXIANG SHANG ◽  
XIAODAN ZHAO ◽  
YUE ZHANG ◽  
HUIBIN XU
Keyword(s):  
Fermi Surface ◽  
First Principles ◽  
Electronic Structures ◽  
Giant Magnetoresistance ◽  
Local Spin Density Approximation ◽  
Spin States ◽  
Magnetic Resistance ◽  
Good Agreement ◽  
Majority Spin ◽  
Period Of Oscillation

The electronic structures of Co/Cu interface have been calculated by first-principles method based on local spin density approximation. Models 3 Co/xCu ( x =1-8 monolayers) with different Cu layer thickness are investigated. The results show that the oscillation of the density of states near the Fermi surface with the Cu spacer thickness has been observed and the period of oscillation is about 6 atom layers, which has a good agreement with the corresponding experiments. We also discuss the spin polarization and magnetic resistance with the change of Cu layers thickness. Further analysis shows majority spin states near the Fermi surface played a key role in giant magnetoresistance (GMR).

A first principles investigation of the electronic structure of actinide oxides

2010 ◽  
Vol 1265 ◽  
Author(s):  
Leon Petit ◽  
Axel Svane ◽  
Zdzislawa Szotek ◽  
Walter Temmerman ◽  
Malcolm Stocks
Keyword(s):  
Ground State ◽  
First Principles ◽  
Electronic Structures ◽  
The Self ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Oxidation Number ◽  
Actinide Oxides ◽  
Ionic Nature

AbstractThe ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations using the self-interaction corrected local spin-density approximation. Our study reveals a strong link between preferred oxidation number and degree of localization. The ionic nature of the actinide oxides emerges from the fact that those oxides where the ground state is calculated to be metallic do not exist in nature, as the corresponding delocalized f-states favour the accommodation of additional O atoms into the crystal lattice.

Hydrogen Isotopic Effects of Uranium Hydrides: First-Principles Calculations

2015 ◽  
Vol 817 ◽  
pp. 675-684 ◽  
Author(s):  
Hai Yan Lu
Keyword(s):  
Raman Spectrum ◽  
First Principles ◽  
Density Functional ◽  
Coulomb Repulsion ◽  
Local Spin Density Approximation ◽  
Functional Theory ◽  
Lattice Constants ◽  
Isotopic Effects ◽  
Typical Frequency ◽  
Good Agreement

In this paper, we study the ground-state and lattice dynamical properties of β-UH--3by means of the first-principles density functional theory within the local spin-density approximation (LSDA)+Uformulism. The lattice constants and electronic structure are correctly described by taking into account the strong on-site Coulomb repulsion among the 5felectrons localized on uranium atoms. Good agreement with experiments is achieved by tuning the effective Hubbard parameter at around 4 eV. The phonon band structure confirms the dynamical stability of β-UH--3, and the Raman-active modes are consistent with Raman spectrum measurements. The substitution of the deuterium (tritium) atom for hydrogen atom makes significant variations in the typical frequency of Raman-active modes. It is found that the Raman-active mode frequency is approximately inversely proportional to the square root of the hydrogen isotope mass. We conclude that Raman spectrum provides a powerful method for detecting hydrogen isotopic effects.

Intrinsic Brittlement of Mo3Si by First-Principle Calculations

2013 ◽  
Vol 747-748 ◽  
pp. 63-68 ◽  
Author(s):  
Lai Qi Zhang ◽  
Wei Du ◽  
Meng Wang ◽  
Yong Ming Hou ◽  
Xiao Dong Ni ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Covalent Bonding ◽  
First Principle ◽  
Nearest Neighbour ◽  
Experiment Data ◽  
First Principle Calculations ◽  
Strong Covalent Bonding ◽  
Good Agreement

First-principles method has been used to study the intrinsic brittlement of Mo3Si. The crystal constants, formation energy, cohesive energy, electronic structure, elastic constants of Mo3Si were calculated. The results were in good agreement with experiment data. Electronic structures showed that the strong covalent bonding between the nearest neighbour Mo atoms, which arrange perpendicularly each other, leads to embrittlement of Mo3Si.

Study on First-Principles of Nano-Materials Named Manganese Oxide

2011 ◽  
Vol 110-116 ◽  
pp. 1886-1891
Author(s):  
Gui Lin Lu ◽  
Xun Lei Wu ◽  
Zi Bo Li ◽  
Ji Hai Yang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Giant Magnetoresistance ◽  
Catalytic Properties ◽  
Lattice Structure ◽  
Relativistic Effects ◽  
Spin States ◽  
Nano Materials ◽  
Functional Theory ◽  
Theory Base

The physical properties of nano-Mn3O4 is Characterize by theory base clusters of Physical Chemistry, Including the lattice structure, catalytic properties, the phenomenon of giant magnetic and giant magnetoresistance, N dimensional wave function is approximation to be expressed as variational parameters of nonlinear multivariate function by Density Functional Theory, Extreme functional is obtained by Wavelet analysis ,And analyzed the data characteristics on relationship between Particle size, concentration, temperature, magnetic field strength of a4 , a5 and time, Compared with bulk materials, nano materials, bond angles, bond length parameters, Resolved electron spin states and relativistic effects of the problem, Correction of the uneven distribution of electron density because the error caused.

First-Principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab Interfaces

2008 ◽  
Vol 139 ◽  
pp. 29-34 ◽  
Author(s):  
Noboru Taguchi ◽  
Shingo Tanaka ◽  
Tomoki Akita ◽  
Masanori Kohyama ◽  
Fuminobu Hori
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Epitaxial Relationship ◽  
Shell Nanoparticles ◽  
X Ray ◽  
Core Shell Nanoparticles ◽  
Projector Augmented Wave ◽  
Good Agreement

We performed first-principles calculations using the projector augmented-wave (PAW) method for Au/Pd slab interface models. The calculations of relaxed configurations and energies for the thin Pd layers (3 layers) stacking on Au (111) and Au (100) slabs with an epitaxial relationship represent that Pd overlayers have a lateral expansion in both cases. This trend is in good agreement with experimental results for Pd/Au slabs and Au-Pd core-shell nanoparticles, obtained by electron microscopy, X-ray diffraction, and positron annihilation. In addition, an intermixing configuration near the Au-Pd interface was shown to be more stable than the binary separated one.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Magnetism and electronic structures of bismuth (stannum) films at the CrI3 (CrBr3) interface

2021 ◽  
Vol 23 (7) ◽  
pp. 4255-4261
Author(s):  
Li Chen ◽  
Chuan Jiang ◽  
Maoyou Yang ◽  
Tao Hu ◽  
Yan Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

From first-principles calculations, the magnetism and electronic structures of bilayer bismuth (stannum) films at the monolayer CrI3 (CrBr3) interface are studied.

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