scholarly journals Strong correlations elucidate the electronic structure and phase diagram of LaAlO3/SrTiO3 interface

2015 ◽  
Vol 6 (1) ◽  
Author(s):  
E. Maniv ◽  
M. Ben Shalom ◽  
A. Ron ◽  
M. Mograbi ◽  
A. Palevski ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Electronic Structure ◽  
Strong Correlations

scholarly journals Crystal structure, homogeneity range and electronic structure of rhombohedral γ-Mn5Al8

2017 ◽  
Vol 232 (7-9) ◽  
Author(s):  
Srinivasa Thimmaiah ◽  
Zachary Tener ◽  
Tej N. Lamichhane ◽  
Paul C. Canfield ◽  
Gordon J. Miller
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
Electronic Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Homogeneity Range ◽  
X Ray Diffraction ◽  
X Ray ◽  
Eds Analysis

AbstractThe γ-region of the Mn–Al phase diagram between 45 and 70 at.% Al was re-investigated by a combination of powder and single crystal X-ray diffraction as well as EDS analysis to establish the distribution of Mn and Al atoms. Single crystals of γ-Mn

The phase diagram and electronic structure of Pd-V alloys:ab initiodensity functional calculations

2001 ◽  
Vol 13 (14) ◽  
pp. 3545-3572 ◽  
Author(s):  
Robin Hirschl ◽  
Jürgen Hafner ◽  
Yannick Jeanvoine
Keyword(s):  
Phase Diagram ◽  
Electronic Structure

scholarly journals Theoretical Investigation of Phase Stability in Non-Magnetic Fe-V Substitutional Alloys

1990 ◽  
Vol 213 ◽  
Author(s):  
M. Sluiter ◽  
P.E.A. Turchi
Keyword(s):  
Phase Diagram ◽  
Solid Solution ◽  
Electronic Structure ◽  
Phase Stability ◽  
Tight Binding ◽  
Variation Method ◽  
Equiatomic Composition ◽  
Bcc Lattice ◽  
Slow Kinetics ◽  
Four Levels

The assessed phase diagram of Fe-V exhibits a continuous high temperature bcc solid solution intersected at lower temperatures by a complex sigma phase centered around equiatomic composition [1]. Slow kinetics of the bcc to sigma transformation make it possible to retain the bcc solid solution at low temperature. It has been observed that this metastable solid solution has a tendency to order with a CsCl type structure (B2) below 970 K [1,2]. As a first attempt to describe this behavior from an electronic structure approach, this paper will study the phase stability on the bcc lattice using a realistic tight-binding Hamiltonian. Details of the tight-binding description have been given elsewhere [3]. Main features are as follows: Element and structure specific Slater-Koster parameters are used [4] and lattice parameter effects are incorporated through scaling [5]. Charge transfer is set to zero by rigidly shifting the onsite energies of one constituent. The Coherent Potential Approximation (CPA) is invoked with four levels corresponding to states with s, p, t2g and eg like symmetry. Effects of off-diagonal disorder (ODD) have not been included, instead, an average alloy Hamiltonian was defined using the Slater-Koster parameters of the components weighted by concentration. At equiatomic composition the effect of this approximation has been evaluated by repeating the electronic structure calculation with inclusion of ODD effects (see also [6]). Effective pair interactions, as defined within the Generalized Perturbation Method (GPM) [7], have been computed and have been used to evaluate the ground states of configurational order on the bcc lattice in the Fe-V system. Furthermore, the theoretically derived energetic properties have been used to determine the phase diagram pertaining to the (metastable) bcc lattice with the Cluster Variation Method (CVM) [8] in the tetrahedron approximation

scholarly journals Electronic structure and H−T phase diagram of Eu(Fe1−xRhx)2As2

2019 ◽  
Vol 100 (5) ◽  
Author(s):  
Shaozhu Xiao ◽  
Darren C. Peets ◽  
Wei Liu ◽  
Shiju Zhang ◽  
Ya Feng ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Electronic Structure ◽  
T Phase

Molten state synthesis of nickel phosphides: mechanism and composition-activity correlation for electrochemical applications

2021 ◽  
Author(s):  
Rotem Geva ◽  
Natasha Ronith Levy ◽  
Jonathan Tzadikov ◽  
Reut Cohen ◽  
Michal Weitman ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Electronic Structure ◽  
Chemical Stability ◽  
Low Cost ◽  
Single Step ◽  
Molten State ◽  
Electrochemical Applications ◽  
Nickel Phosphides ◽  
Scalable Synthesis

Nickel phosphides are highly attractive low-cost (electro)catalysts, thanks to their unique electronic structure, versatile phase diagram, and chemical stability. Herein, we describe a single-step, simple, and scalable synthesis of nickel...

NEW EXACT TRANSFORMATIONS FOR HUBBARD OPERATORS

1992 ◽  
Vol 06 (19) ◽  
pp. 1181-1186
Author(s):  
A. V. MARKELOV
Keyword(s):  
Phase Diagram ◽  
Fermi Gases ◽  
Strong Correlations ◽  
Hubbard Operators

In this work we present new exact transformations for Hubbard operators which reduce the problem of strong correlations to that of interacting Bose and Fermi gases. Some peculiarities of the phase diagram of t-J model are discussed.

Hydrogen Ordering and Metal-Semiconductor Transitions in Rare-Earth Hydrides

2008 ◽  
Vol 1122 ◽  
Author(s):  
P. Vajda
Keyword(s):  
Phase Diagram ◽  
Solid Solution ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Rare Earth ◽  
Fluorite Type ◽  
The Rare Earth

AbstractAfter an introduction to the rare earth – hydrogen phase diagram, stressing the often broad existence range of the solid solution (α), dihydride (β) and trihydride (γ) phases, we are describing in detail the fluorite-type dihydride and its superstoichiometric composition, RH2+x, where the x atoms occupy the available octahedral interstitial sites. It is shown how these additional x atoms interact with each other to form ordered H superlattices (sometimes distorting the cubic CaF2 structure) and how the latter influences the electronic structure of the systems modifying the magnetic properties and/or leading to metal-semiconductor transitions.

The Electronic Transfer and the Formation of Cationic Intercalation Compounds

1988 ◽  
Vol 135 ◽  
Author(s):  
J. Rouxel
Keyword(s):  
Phase Diagram ◽  
Electronic Structure ◽  
Band Structure ◽  
Chemical Reactivity ◽  
Intercalation Compounds ◽  
Host Material ◽  
Electronic Transfer ◽  
Low Dimensional ◽  
The Relationship ◽  
Redox Centers

AbstractLow-dimensional solids are known to be among the best host structures to practice intercalation chemistry. Besides geometrical aspects which play an important role but are now quite well understood, this paper emphasizes the relationship between chemical reactivity and the electronic structure of the host. A special attention is paid to the nature of redox centers involved in the intercalation process and to the connection between the phase diagram and the band structure of the host material.

scholarly journals Commensurate 4a0-period charge density modulations throughout the Bi2Sr2CaCu2O8+x pseudogap regime

2016 ◽  
Vol 113 (45) ◽  
pp. 12661-12666 ◽  
Author(s):  
Andrej Mesaros ◽  
Kazuhiro Fujita ◽  
Stephen D. Edkins ◽  
Mohammad H. Hamidian ◽  
Hiroshi Eisaki ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Electronic Structure ◽  
Fermi Surface ◽  
Charge Density ◽  
Momentum Space ◽  
Real Space ◽  
Hole Density ◽  
Organizational Principle ◽  
Space Effects

Theories based upon strong real space (r-space) electron–electron interactions have long predicted that unidirectional charge density modulations (CDMs) with four-unit-cell (4a0) periodicity should occur in the hole-doped cuprate Mott insulator (MI). Experimentally, however, increasing the hole density p is reported to cause the conventionally defined wavevector QA of the CDM to evolve continuously as if driven primarily by momentum-space (k-space) effects. Here we introduce phase-resolved electronic structure visualization for determination of the cuprate CDM wavevector. Remarkably, this technique reveals a virtually doping-independent locking of the local CDM wavevector at |Q0|=2π/4a0 throughout the underdoped phase diagram of the canonical cuprate Bi2Sr2CaCu2O8. These observations have significant fundamental consequences because they are orthogonal to a k-space (Fermi-surface)–based picture of the cuprate CDMs but are consistent with strong-coupling r-space–based theories. Our findings imply that it is the latter that provides the intrinsic organizational principle for the cuprate CDM state.

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