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Evidence of a coupled electron-phonon liquid in NbGe2

Mathieu François Padlewski, Matthias Carsten Putzke, Philip Johannes Walter Moll, Hao Yang

Whereas electron-phonon scattering relaxes the electron's momentum in metals, a perpetual exchange of momentum between phonons and electrons may conserve total momentum and lead to a coupled electron-phonon liquid. Such a phase of matter could be a platfor ...

Nature Portfolio2021

Seamless integration of design and Kirchhoff-Love shell analysis using analysis-suitable unstructured T-splines

Xiaodong Wei, Deepesh Toshniwal

Analysis-suitable T-splines (ASTS) including both extraordinary points and T-junctions are used to solve Kirchhoff-Love shell problems. Extraordinary points are required to represent surfaces with arbitrary topological genus. T-junctions enable local refin ...

ELSEVIER SCIENCE SA2020

Revealing the Mechanism of Doping of spiro-MeOTAD via Zn Complexation in the Absence of Oxygen and Light

Ulf Anders Hagfeldt, Yasemin Saygili, Hui-Seon Kim, Bowen Yang, Jiajia Suo

In this study, a new mechanism for doping of spiro-MeOTAD by Zn(TFSI)(2) is revealed, which is completely different from the mechanism induced by LiTFSI. The oxidation of spiro-MeOTAD is facilitated by complexation between the zinc cation and tert-butylpyr ...

AMER CHEMICAL SOC2020

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

Black phosphorus quantum dots in inorganic perovskite thin films for efficient photovoltaic application

Michael Graetzel, Shaik Mohammed Zakeeruddin, Carole Graetzel, Mingkui Wang, Tong Zhang, Qingwei Li, Han Pan, Li Guan

Black phosphorus quantum dots (BPQDs) are proposed as effective seed-like sites to modulate the nucleation and growth of CsPbI2Br perovskite crystalline thin layers, allowing an enhanced crystallization and remarkable morphological improvement. We reveal t ...

2020

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

American Physical Society (APS)2019

Local structural investigation of hafnia-zirconia polymorphs in powders and thin films by X-ray absorption spectroscopy

Reinis Ignatans

Despite increasing attention for the recently found ferro- and antiferroelectric properties, the polymorphism in hafnia- and zirconia-based thin films is still not sufficiently understood. In the present work, we show that it is important to have a good qu ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Electronic Structures and Catalytic Activities of Niobium Oxides as Electrocatalysts in Liquid-Junction Photovoltaic Devices

Ulf Anders Hagfeldt, Sheng Meng, Sining Yun, Hang Liu

Two types of nanosized niobium oxides and their composites, pseudohexagonal Nb2O5 (TT-Nb2O5), monoclinic NbO2 (M-NbO2), and the coexistence of TT-Nb2O5 and M-NbO2 (TT-Nb2O5/M-NbO2), are successfully synthesized through the urea-metal chloride route, and th ...

WILEY-V C H VERLAG GMBH2019

A Sparsity Measure For Echo Density Growth In General Environments

Helena Peic Tukuljac

We study the detailed temporal evolution of echo density in impulse responses for applications in acoustic analysis and rendering on general environments. For this purpose, we propose a smooth sorted density measure that yields an intuitive trend of echo d ...

IEEE2019

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Electronic Structures and Catalytic Activities of Niobium Oxides as Electrocatalysts in Liquid-Junction Photovoltaic Devices

Ulf Anders Hagfeldt, Sheng Meng, Sining Yun, Hang Liu

WILEY-V C H VERLAG GMBH2019