High Entropy Wide‐Bandgap Borates with Broadband Luminescence and Large Nonlinear Optical properties
Advanced Functional Materials, EarlyView.High‐entropy rare‐earth borates exhibit excellent nonlinear optical and broadband luminescence properties arising from multi‐component doping, chemical disorder, increased configurational entropy, and increased lattice and electronic anharmonicity. This formulation enabled us to obtain a large, environmentally stable single crystal with 3X higher laser‐
Saugata Sarker +14 more
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, 2001 We present a study of the superconducting transition in MgB2 using the ab-initio pseudopotential density functional method and the fully anisotropic Eliashberg equation. Our study shows that the anisotropic Eliashberg equation, constructed with ab-initio
A.F. Goncharov +26 more
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Phonon quarticity induced by changes in phonon-tracked hybridization during lattice expansion and its stabilization of rutile TiO$_2$ [PDF]
, 2015 Although the rutile structure of TiO$_2$ is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly predicting a ...
Abernathy, D. L. +7 more
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s‐Orbital Mediated Metavalent Bonding Enables State‐Of‐The‐Art n‐Type AgBiSe2 Thermoelectrics
Advanced Functional Materials, EarlyView.Metavalent bonding (MVB) underpins the exceptional property portfolio of chalcogenides. Typical MVB solids are mainly found in p‐bonded systems. This work reveals that MVB can also be formed with s‐p orbital interactions upon forming a single‐electron σ‐bond, as exemplified in AgBiSe2.
Binrong Huang +13 more
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Strong lattice anharmonicity exhibited by the high-energy optical phonons in thermoelectric material
New Journal of Physics, 2020 Thermoelectric material SnSe has aroused world-wide interests in the past years, and its inherent strong lattice anharmonicity is regarded as a crucial factor for its outstanding thermoelectric performance.
Peng Wu +14 more
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Self‐Cooling Molecular Spin Qudits
Advanced Materials, EarlyView.A material made of [GdEr] molecular dimers can encode a qudit and perform as a magnetic refrigerant. Microwave resonant pulses coherently manipulate its 16 spin states, while direct demagnetization measurements cool the material and a device down to temperatures below 1 K.
Elías Palacios +12 more
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Spectral Tuning of Hyperbolic Shear Polaritons in Monoclinic Gallium Oxide via Isotopic Substitution
Advanced Materials, EarlyView.Spectral tuning of highly directional hyperbolic shear polaritons is realized via isotopic substitution of 16O to 18O in monoclinic β$\beta$‐phase gallium oxide. A red‐shift of almost 40 cm−1 is experimentally demonstrated with near‐field imaging, corroborated by the permittivity change extracted from far‐field experiments and density functional theory.
Giulia Carini +28 more
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Anharmonic oscillators and the null bootstrap [PDF]
, 2023 Renjan Rajan John, Krishna Priya R
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Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)(2) [PDF]
, 2013 12 pages, 16 figures12 pages, 16 figures12 pages, 16 figures12 pages, 16 ...
A. G. Sharpe +8 more
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Superionic Amorphous Li2ZrCl6 and Li2HfCl6
Advanced Materials, EarlyView.Amorphous Li2HfCl6 and L2ZrCl6 are shown to be promising solid‐state electrolytes with predicted ionic conductivities >20 mS·cm−1. Molecular dynamics simulations with machine‐learning force fields reveal that anion vibrations and flexible MCl6 octahedra soften the Li coordination cage and enhance mobility. Correlation between Li‐ion diffusivity and the
Shukai Yao, De‐en Jiang
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