Distribution of boron in Ni3Al

Song, Shenhua; Xu, Tao; Zhexi, Yuan

doi:10.1007/bf00723285

Cited by 5 publications

(3 citation statements)

References 10 publications

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“…In fact, they were viewed as insulators in the past, and have not been deemed promising for optical transparency owing to possible d–d multiplet transitions 13. Specifically, for Cr 2 MnO 4 , the room temperature conductivities of undoped samples have been reported from 10 −11 to 10 −13 S cm −1 ,14, 15 and the optical properties are largely unknown except for the dielectric constant (perhaps due to the lack of interest) 14. By contrast, our inverse design approach arrives at Li‐doped Cr 2 MnO 4 as a new p‐type transparent compound with conductivity of 1.1 × 10 −2 S cm −1 that may be capable of further improvement by epitaxial thin film or single crystal growth.…”

Section: Introduction: Inverse Design Of New Functional Materialsmentioning

confidence: 99%

Li‐Doped Cr₂MnO₄: A New p‐Type Transparent Conducting Oxide by Computational Materials Design

Peng

Zakutayev

Lany

et al. 2013

Adv Funct Materials

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To accelerate the design and discovery of novel functional materials, here, p‐type transparent conducting oxides, an inverse design approach is formulated, integrating three steps: i) articulating the target properties and selecting an initial pool of candidates based on “design principles”, ii) screening this initial pool by calculating the “selection metrics” for each member, and iii) laboratory realization and more‐detailed theoretical validation of the remaining “best‐of‐class” materials. Following a design principle that suggests using d55 cations for good p‐type conductivity in oxides, the Inverse Design approach is applied to the class of ternary Mn(II) oxides, which are usually considered to be insulating materials. As a result, Cr2MnO4 is identified as an oxide closely following “selection metrics” of thermodynamic stability, wide‐gap, p‐type dopability, and band‐conduction mechanism for holes (no hole self‐trapping). Lacking an intrinsic hole‐producing acceptor defect, Li is further identified as a suitable dopant. Bulk synthesis of Li‐doped Cr2MnO4 exhibits at least five orders of magnitude enhancement of the hole conductivity compared to undoped samples. This novel approach of stating functionality first, then theoretically searching for candidates that merits synthesis and characterization, promises to replace the more traditional non‐systematic approach for the discovery of advanced functional materials.

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Section: Introduction: Inverse Design Of New Functional Materialsmentioning

confidence: 99%

Li‐Doped Cr₂MnO₄: A New p‐Type Transparent Conducting Oxide by Computational Materials Design

Peng

Zakutayev

Lany

et al. 2013

Adv Funct Materials

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“…It is believed that the unique structure provides an important and morphological foundation for the extraordinary high specific capacitances. The X-ray powder diffraction (XRD) analysis of the product confirms the presence of crystalline OMS-2-type MnO 2 [30] and the existence of MnCr 2 O 7 spinel [31], as shown in Figure 2. EDS (see Table 1) analyses clarify that it is the mixing crystallite of main MnO 2 and small proportion of MnCr 2 O 7 .…”

Section: Characterization Of Bnns-mnomentioning

confidence: 77%

A bird nest-like manganese dioxide and its application as electrode in supercapacitors

Ran

Fan

Wang

et al. 2013

Journal of Energy Chemistry

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“…For Cr 2 Mn 1– x Li x O 4 samples with a bar geometry, the expected capacitance for the grain core contribution is ∼0.01 pF using a dielectric constant (ε) of 4, which was measured for bulk Cr 2 MnO 4 samples . On the basis of this value, the capacitance of the grain boundary contribution would be ∼10 pF.…”

Section: Resultsmentioning

confidence: 98%

Experimental Characterization of a Theoretically Designed Candidate p-Type Transparent Conducting Oxide: Li-Doped Cr₂MnO₄

et al. 2014

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The development of a p-type transparent conducting oxide (p-TCO) requires the deliberate design of a wide band gap and high hole conductivity. Using highthroughput theoretical screening, Cr 2 MnO 4 was earlier predicted to be a p-TCO when doped with lithium. This constitutes a new class of p-TCO, one based on a tetrahedrally coordinated d 5 cation. In this study, we examine and experimentally validate a few central properties of this system. Combined neutron diffraction and anomalous X-ray diffraction experiments give site occupancy that supports the theoretical prediction that lithium occupies the tetrahedral (Mn) site. The lattice parameter of the spinel decreases with lithium content to a solubility limit of [Li]/([Li] + [Mn]) ∼ 9.5%. Diffuse reflectance spectroscopy measurements show that at higher doping levels the transparency is diminished, which is attributed to both the presence of octahedral Mn and the increased hole content. Room-temperature electrical measurements of doped samples reveal an increase in conductivity of several orders of magnitude as compared to that of undoped samples, and high-temperature measurements show that Cr 2 MnO 4 is a band conductor, as predicted by theory. The overall agreement between theory and experiment illustrates the advantages of a theory-driven approach to materials design.

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Distribution of boron in Ni3Al

Cited by 5 publications

References 10 publications

Li‐Doped Cr₂MnO₄: A New p‐Type Transparent Conducting Oxide by Computational Materials Design

Li‐Doped Cr₂MnO₄: A New p‐Type Transparent Conducting Oxide by Computational Materials Design

A bird nest-like manganese dioxide and its application as electrode in supercapacitors

Experimental Characterization of a Theoretically Designed Candidate p-Type Transparent Conducting Oxide: Li-Doped Cr₂MnO₄

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Distribution of boron in Ni3Al

Cited by 5 publications

References 10 publications

Li‐Doped Cr2MnO4: A New p‐Type Transparent Conducting Oxide by Computational Materials Design

Li‐Doped Cr2MnO4: A New p‐Type Transparent Conducting Oxide by Computational Materials Design

A bird nest-like manganese dioxide and its application as electrode in supercapacitors

Experimental Characterization of a Theoretically Designed Candidate p-Type Transparent Conducting Oxide: Li-Doped Cr2MnO4

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Product

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Li‐Doped Cr₂MnO₄: A New p‐Type Transparent Conducting Oxide by Computational Materials Design

Li‐Doped Cr₂MnO₄: A New p‐Type Transparent Conducting Oxide by Computational Materials Design

Experimental Characterization of a Theoretically Designed Candidate p-Type Transparent Conducting Oxide: Li-Doped Cr₂MnO₄