Electrons in a Well Potential: Density of States, Surface Energy, and Phase Rule for Wave Functions

1975 ◽  
Vol 70 (2) ◽  
pp. 555-566 ◽  
Author(s):  
G. Paasch ◽  
H. Wonn
Keyword(s):  
Surface Energy ◽  
Density Of States ◽  
Wave Functions ◽  
Potential Density ◽  
Phase Rule

About the Al 3p density of states in Al–Cu–Fe compounds and its relation to the compound stability and apparent surface energy of quasicrystals

2000 ◽  
Vol 294-296 ◽  
pp. 818-821 ◽  
Author(s):  
Esther Belin-Ferré ◽  
Jean-Marie Dubois ◽  
Vincent Fournée ◽  
Pierre Brunet ◽  
Daniel J Sordelet ◽  
...  
Keyword(s):  
Surface Energy ◽  
Density Of States

Phase Rule for Wave Functions near Metallic Surfaces

1972 ◽  
Vol 5 (8) ◽  
pp. 2842-2843 ◽  
Author(s):  
David C. Langreth
Keyword(s):  
Wave Functions ◽  
Metallic Surfaces ◽  
Phase Rule

Stability and Electronic Structures of Mg2Pb (100), (110) and (111) Surfaces

2015 ◽  
Vol 817 ◽  
pp. 690-697
Author(s):  
Yong Hua Duan ◽  
Yong Sun ◽  
Ming Jun Peng
Keyword(s):  
Density Functional Theory ◽  
Surface Energy ◽  
Density Of States ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Charge Density Difference ◽  
The Stability

The stability and electronic properties of Mg2Pb (100), (110) and (111) surfaces were investigated by using the first-principles density functional theory (DFT) method. The calculated results showed that the orders of relaxation and surface energy are |∆d15(111)| < |∆d15(110)| < |∆d15(100)| andEsurf(100) >Esurf(110) >Esurf(111), respectively, indicating that Mg2Pb (111) surface is the most stable among these three low index surfaces. The Density of states (DOS) of Mg2Pb surfaces are mainly dominated by Pb-6, Mg-3s, and 2porbitals in the band ranging from-5 eV to Fermi level. It can be further obtained from results of the DOS and the charge density difference that Mg2Pb (111) surface is more stable than Mg2Pb (100) and (110) surfaces. The Mg2Pb (111) surface is the thermodynamically most favorable over all of the range of.

An Investigation of Structural and Electronic Properties of Novel Cathode Material Li2MnP2O7 and its Delithiated Li2-xMnP2O7 (x=1,2): A First Principle Study

2015 ◽  
Vol 1107 ◽  
pp. 485-490
Author(s):  
Mohd Sazwan Affendi Rasiman ◽  
Fadhlul Wafi Badrudin ◽  
Muhamad Kamil Yaakob ◽  
M.F.M. Taib ◽  
Ab Malik Marwan Ali ◽  
...  
Keyword(s):  
Cathode Material ◽  
Redox Potential ◽  
Electronic Properties ◽  
Density Of States ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Voltage Profile ◽  
Potential Density ◽  
Structural And Electronic Properties

First-principles calculations based on the DFT approximated by GGA-PBEsol scheme has been utilized to predict the structural and electronic properties of Li2MnP2O7and possible delithiated Li2-xMnP2O7(x=1,2) configurations. Our results show that the approximation provided more reasonable predictions on the structural consistent with experiments. The calculated voltage profile underestimate the experimentally observed redox potential. Density of States (DOS) results reveals the insulator behavior of Li2MnP2O7.

scholarly journals All-Electron Wave Functions and the Density-of-States Analyses of Proteins

2012 ◽  
Vol 32 (127) ◽  
pp. 4-9
Author(s):  
Tomomi SHIMOMUKAI ◽  
Kouji CHIBA ◽  
Junichi MATSUDA ◽  
Toshiyuki HIRANO ◽  
Fumitoshi SATO
Keyword(s):  
Density Of States ◽  
Wave Functions ◽  
Electron Wave

Density of states calculations for Ni-Al Alloys

1996 ◽  
Vol 54 ◽  
pp. 524-525 ◽  
Author(s):  
Jose R. Alvarez ◽  
Peter Rez
Keyword(s):  
Electronic Structure ◽  
Angular Momentum ◽  
Energy Loss ◽  
Density Of States ◽  
Local Density ◽  
Plane Waves ◽  
Al Alloys ◽  
Wave Functions ◽  
Band Theory ◽  
Densities Of States

Impurities at grain boundaries can have dramatic effects on the ductility or embrittlement of metals and metallic alloys. The mechanism for these effects is controversial, but it is believed that charge redistribution induced by the impurity atoms is responsible. Electron energy loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) can be used to measure changes in unoccupied densities of states (DOS) when a small nanometer sized probe is moved across a grain boundary. To interpret the energy loss fine structure band theory is needed to relate the observations, which represent an angular momentum resolved density of states at a particular atomic site, to the local electronic structure in the material.We compare the Linearized Augmented Plane Wave (LAPW) and layered Korringa-Kohn-Rostoker (LKKR) methods for calculating densities of states relevant for energy loss in Ni-Al alloys. Both methods can give the angular momentum resolved densities of states at a particular site and both use the Local Density Approximation (LDA). The LAPW method allows ab initio electronic structure calculations of materials by introducing atomic spheres where the basis wave functions are approximated by solutions of a radial potential; for the interstitial region between the atoms the basis wave functions are approximated by plane waves.

Energetics of Epitaxial Monolayers Deposited on a (111) Surface of an FCC Crystal: Application to a Cu Monolayer on Au(111)

1996 ◽  
Vol 451 ◽  
Author(s):  
F. R. Zypman ◽  
L. F. Fonseca ◽  
L. Blum
Keyword(s):  
Wave Function ◽  
Energy Spectrum ◽  
Density Of States ◽  
Tight Binding ◽  
Wave Functions ◽  
Spectral Information ◽  
Artificial Boundary ◽  
Tight Binding Approximation ◽  
Artificial Boundary Conditions ◽  
Bulk Gold

ABSTRACTWe study a system in which a monolayer of atoms of one kind are deposited epitaxialy onto a (111) surface of an FCC crystal using the Tight Binding approximation. First, we obtain an analytical expression for the energy spectrum of the system. This turns out to be an interesting result from the mathematical standpoint due to its simplicity, and to the fact that no artificial boundary conditions (like periodic or vanishing) were imposed on the wave functions. All the spectral information is shown to be contained in the roots of a quadratic polynomial. Then, for Cu on Au, we study the density of states and wave function decay out from the outer layer. This is done at zero and finite voltage applied between an electrode and bulk Gold, immersed in an electrolyte. This problem is of interest in electrochemistry.

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