Two-leg spin ladder model for Ag2VOP2O7 from mapping analysis based on first principles density functional calculations

We conduct first-principles total-energy density functional calculations to study the ScB2 (0001) surfaces. The optimized surface structures and electronic properties are obtained. The results show that Sc-terminated surface is thermodynamically more favorable in most of range. The relaxations indicate that it is mainly localized within top three layers and it is less relaxation for Sc-terminated surface. The surface induced features in DOS disappear slowly for the B-terminated surface but vanish rapidly for the Sc-terminated surface. For the Sc-terminated surface, it shows strong metallic property. Simultaneously, both termination surfaces are found charge accumulation relative to the idea surface. Sc-B bonds are strengthened result in the outermost interface spacing are all contracted.

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Electronic Structure and Hyperfine Parameters for Hydrogen and Muonium in Silicon

MRS Proceedings ◽

10.1557/proc-163-419 ◽

1989 ◽

Vol 163 ◽

Author(s):

Chris G. Van De Walle

Keyword(s):

Spin Density ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Muon Spin ◽

Spin Rotation ◽

Muon Spin Rotation ◽

Hyperfine Parameters ◽

Bond Center ◽

Center Site

AbstractFirst-principles spin-density-functional calculations are used to evaluate hyperfine and superhyperfine parameters for hydrogen and muonium at various sites in the Si lattice. The results can be directly compared with values from muon-spin-rotation experiments, leading to an unambiguous identification of “anomalous muonium” with the bond-center site. The agreement found in this case instills confidence in the general use of spin-density-functional calculations for predicting hyperfine parameters of defects.

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Adhesion In NiAl-Cr From First Principles

MRS Proceedings ◽

10.1557/proc-409-177 ◽

1995 ◽

Vol 409 ◽

Author(s):

James E. Raynolds ◽

John R. Smith ◽

David J. Srolovitz ◽

G.-L. Zhao

Keyword(s):

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Interfacial Stress ◽

Work Of Adhesion ◽

Separation Curve ◽

Self Consistent

AbstractWe have calculated the work of adhesion (i.e. energy for rigid fracture) and peak interfacial stress for NiAl, Cr, and NiAl–Cr using self-consistent density functional calculations to obtain the complete energy vs. separation curve for each system. Our calculations indicate that the work of adhesion is largest for Cr and smallest for NiAI while those for interfaces of NiAI with Cr are intermediate. We have also estimated that segregation processes could alter the work of adhesion for the AlNi/Cr interface by up to 20% since Al tends to segregate to the free NiAl surface while Ni tends to segregate to the AlNi/Cr interface.

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Native point defects in CuIn1−xGaxSe2: hybrid density functional calculations predict the origin of p- and n-type conductivity

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02870h ◽

2014 ◽

Vol 16 (40) ◽

pp. 22299-22308 ◽

Cited By ~ 30

Author(s):

J. Bekaert ◽

R. Saniz ◽

B. Partoens ◽

D. Lamoen

Keyword(s):

Charge Carrier ◽

Point Defects ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

First Principles Calculations ◽

Photoluminescence Spectra ◽

Type Conductivity ◽

Native Point Defects ◽

Hybrid Density Functional

Starting from first-principles calculations, many experimental observations such as photoluminescence spectra, charge carrier densities and freeze-out can be explained.

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Electron small polarons and their transport in bismuth vanadate: a first principles study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp03666b ◽

2015 ◽

Vol 17 (1) ◽

pp. 256-260 ◽

Cited By ~ 56

Author(s):

Kyoung E. Kweon ◽

Gyeong S. Hwang ◽

Jinhan Kim ◽

Sungjin Kim ◽

SeongMin Kim

Keyword(s):

Concentration Dependence ◽

Electron Mobility ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Small Polaron ◽

Polaron Hopping ◽

Polaron Formation ◽

Hybrid Density Functional ◽

Small Polarons

Hybrid density functional calculations demonstrate small polaron formation in electron-doped BiVO4, and predict the polaron hopping barrier to increase with lattice constant and also the possible concentration-dependence of electron mobility.

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Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

MRS Proceedings ◽

10.1557/proc-801-bb2.5 ◽

2003 ◽

Vol 801 ◽

Author(s):

D.J. Singh ◽

M. Gupta

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Parent Compound ◽

Laves Phase ◽

Lattice Expansion ◽

First Principles Calculations ◽

Electronic And Magnetic Properties

ABSTRACTYFe2H4 is a ferromagnetic metal with magnetization higher than the Laves phase parent compound, YFe2. Here, the electronic and magnetic properties of YFe2H4 are studied using density functional calculations, in order to elucidate the reasons for this. The electronic structure of YFe2H4 differs from that of YFe2 both because of the lattice expansion upon hydriding and because of chemical interactions involving H. However, the main reason for the increased magnetization is found to be the lattice expansion.

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