Testing whether flat bands in the calculated electronic density of states are good predictors of superconducting materials

Yang, Zoë S.; Ferrenti, Austin M.; Cava, R. J.

doi:10.1016/j.jpcs.2020.109912

Cited by 8 publications

(6 citation statements)

References 16 publications

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“…Thus, we make the graph of the superconducting gap (eigenvalues), for different values of temperature. These results are presented in the Figure 6, for different values of the mating orbital function as a function of temperature, results that coincide with the experimental results [33], [34], [35], [36], [37]. The inter-orbital potential is 𝑉 𝜒𝜒 = 0.…”

Section: Numerical Solution Of the Klein-gordon And Bogoliubov-degenn...supporting

confidence: 81%

Application of the Klein-Gordon and Bogoliubov-deGennes theories to Nickelates

2023

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In the present work we show the generalities of the classical ﬁeld theory (CFT), we study its extension to the quantum ﬁeld theory (QFT), where as an example of numerical analysis and combination with the ﬁeld theory technique, we solve a system Klein-Gordon type (KGS) in two space-time dimensions (1+1) studying its stability through the spectral parameter λ(k), principle of convergence due to the parameters of the numerical network and the solution for the ﬁeld ф (x;t), obtaining novel results. Also, we brieﬂy study the technique of creation and destruction ladder operators from the perspective of the quantum harmonic oscillator, to deﬁne some properties and extensions to the problem in canonical quantization. Finally, we apply the topics studied to a problem of unconventional superconductivity in Nickelates compounds by solving the system of Bogoliubov-deGennes (BdG) Equations in the mean expansion of the ﬁeld, obtaining the superconducting energy band.

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Section: Numerical Solution Of the Klein-gordon And Bogoliubov-degenn...supporting

confidence: 81%

Application of the Klein-Gordon and Bogoliubov-deGennes theories to Nickelates

2023

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“…1 While there are a wide range of superconducting applications that would strongly benefit from new materials, state-of-the-art computational methods are struggling to predict the highly complex collective electronic state of superconductors. 2,3 Hence, for the search of new and improved superconducting materials, one has to rely on utilizing chemical and physical design principles, such as looking for new materials with structural features from known superconductors and electron counting. 4−9 One chemical approach to this has been the exploration of materials in which the electronic properties can be tuned precisely by the addition of dopants between layers or into void positions.…”

Section: ■ Introductionmentioning

confidence: 99%

“…The discovery of new superconductors and improved superconducting properties remains a long-standing challenge in solid-state and materials chemistry . While there are a wide range of superconducting applications that would strongly benefit from new materials, state-of-the-art computational methods are struggling to predict the highly complex collective electronic state of superconductors. , Hence, for the search of new and improved superconducting materials, one has to rely on utilizing chemical and physical design principles, such as looking for new materials with structural features from known superconductors and electron counting. − One chemical approach to this has been the exploration of materials in which the electronic properties can be tuned precisely by the addition of dopants between layers or into void positions. − For this purpose, electron-donor atoms, or cations, are most commonly incorporated into the structure, as, for example, in Cu x TiSe 2 , where superconductivity with a critical temperature of T c ≈ 4 K was discovered via the intercalation of copper between the TiSe 2 layers . Less commonly, electron-acceptor atoms, or anions, are doped into structural void positions to achieve superconductivity. , A recent example for the enhancement of superconductivity in such a material is Nb 5 Ir 3 O with a critical temperature of T c ≈ 10.5 K .…”

Section: Introductionmentioning

confidence: 99%

Group-9 Transition-Metal Suboxides Adopting the Filled-Ti₂Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields

Lefèvre

Górnicka

et al. 2021

Chem. Mater.

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Ti2Ni and the related η-carbide structure are known to exhibit various intriguing physical properties. The Ti2Ni structure with the cubic space group Fd3̅m is surprisingly complex, consisting of a unit cell with 96 metal atoms. The related η-carbide compounds correspond to a filled version of the Ti2Ni structure. Here, we report on the structure and superconductivity in the η-carbide-type suboxides Ti4M2O with M = Co, Rh, and Ir. We have successfully synthesized all three compounds in the single-phase form. We found all three compounds to be type-II bulk superconductors with transition temperatures of T c = 2.7, 2.8, and 5.4 K and with normalized specific heat jumps of ΔC/γT c = 1.65, 1.28, and 1.80 for Ti4Co2O, Ti4Rh2O, and Ti4Ir2O, respectively. We found that all three superconductors exhibit high upper critical fields. Particularly noteworthy in this regard is Ti4Ir2O with an upper critical field of μ0 H c2(0) = 16.06 T, which exceeds by far the weak-coupling Pauli limitwidely considered as the maximal upper critical fieldof μ0 H Pauli = 9.86 T. The role of the void-filling light atom X has so far been uncertain for the overall physical properties of these materials. Herein, we have successfully grown single crystals of Ti2Co. In contrast to the metallic η-carbide-type suboxides Ti4M2O, we found that Ti2Co displays a semimetallic behavior down to 0.75 K. Below 0.75 K, we observe a broad decrease in the resistivity, which can most likely be attributed to an onset of a superconducting transition at lower temperatures. Hence, the octahedral void-filling oxygen plays a crucial role in the overall physical properties, even though its effect on the crystal structure is small. Our results indicate that the design of new superconductors by incorporation of electron–acceptor atoms may in the Ti2Ni-type structures and other materials with crystallographic void position be a promising future approach. The remarkably high upper critical fields, in this family of compounds, may furthermore spark significant future interest.

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“…Such enhanced DOS has long been considered a promising way to boost T c . However, a very recent study using experimental T c and DFT-based DOS calculations failed to discover a strong and consistent correlation between superconductivity and peaks in the electronic DOS 97 . Yet, the strongest conclusion from the latter study was on "…the restrictions that the current availability and organization of materials data place on reliable machine-learning and data-based experimentation," underscoring the need for a more systematic approach to collecting and organizing quantum materials data.…”

Section: Ai For Computational Quantum Materialsmentioning

confidence: 99%

Artificial intelligence for search and discovery of quantum materials

et al. 2021

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Artificial intelligence and machine learning are becoming indispensable tools in many areas of physics, including astrophysics, particle physics, and climate science. In the arena of quantum materials, the rise of new experimental and computational techniques has increased the volume and the speed with which data are collected, and artificial intelligence is poised to impact the exploration of new materials such as superconductors, spin liquids, and topological insulators. This review outlines how the use of data-driven approaches is changing the landscape of quantum materials research. From rapid construction and analysis of computational and experimental databases to implementing physical models as pathfinding guidelines for autonomous experiments, we show that artificial intelligence is already well on its way to becoming the lynchpin in the search and discovery of quantum materials.

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Testing whether flat bands in the calculated electronic density of states are good predictors of superconducting materials

Cited by 8 publications

References 16 publications

Application of the Klein-Gordon and Bogoliubov-deGennes theories to Nickelates

Application of the Klein-Gordon and Bogoliubov-deGennes theories to Nickelates

Group-9 Transition-Metal Suboxides Adopting the Filled-Ti₂Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields

Artificial intelligence for search and discovery of quantum materials

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Testing whether flat bands in the calculated electronic density of states are good predictors of superconducting materials

Cited by 8 publications

References 16 publications

Application of the Klein-Gordon and Bogoliubov-deGennes theories to Nickelates

Application of the Klein-Gordon and Bogoliubov-deGennes theories to Nickelates

Group-9 Transition-Metal Suboxides Adopting the Filled-Ti2Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields

Artificial intelligence for search and discovery of quantum materials

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Group-9 Transition-Metal Suboxides Adopting the Filled-Ti₂Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields