نتایج جستجو برای: vdw df

تعداد نتایج: 11014  

Journal: :Nanoscale 2018
Jinkyoung Yoo Towfiq Ahmed Renjie Chen Aiping Chen Yeon Hoo Kim Ki Chang Kwon Chan Woong Park Hee Seong Kang Ho Won Jang Young Joon Hong Woo Seok Yang Chul-Ho Lee

The preparation of crystalline materials on incommensurate substrates has been a key topic of epitaxy. van der Waals (vdW) epitaxy on two-dimensional (2D) materials opened novel opportunities of epitaxial growth overcoming the materials compatibility issue. Therefore, vdW epitaxy has been considered as a promising approach for the preparation of building blocks of flexible devices and thin film...

2014
Hongseok Oh Young Joon Hong Kun-Su Kim Sangmoon Yoon Hyeonjun Baek Seoung-Hun Kang Young-Kyun Kwon Miyoung Kim Gyu-Chul Yi

Heteroepitaxy of semiconductors on two-dimensional (2-d) atomic layered materials enables the use of flexible and transferable inorganic electronic and optoelectronic devices in various applications. Herein, we report the shapeand morphology-controlled van der Waals (vdW) epitaxy of ZnO nanostructures on hexagonal boron nitride (hBN) insulating layers for an architectured semiconductor integrat...

2014
Pedro O. Bedolla Gregor Feldbauer Michael Wolloch Stefan J. Eder Nicole Dörr Peter Mohn Josef Redinger András Vernes

van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Because of development of functionals that include nonlocal correlation, it is possible to study the effects of vdW interactions in systems of industrial and tribological interest. Here we simulated within the framework of density functional theory (DFT) the adsorption of isooctane (2,2,4-trimet...

Journal: :Physical review letters 2015
Nicola Ferri Robert A DiStasio Alberto Ambrosetti Roberto Car Alexandre Tkatchenko

How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)]. Not surprisingly, vdW self-consistency leads to tiny modifications of the stru...

2009
Vladimir Cvetkovic Zlatko Tesanovic

The key feature of the Fe-based superconductors is their quasi-two-dimensional multiband Fermi surface. By relating the problem to a negative U Hubbard model and its superconducting ground state, we show that the defining instability of such a Fermi surface is the valley density-wave VDW , a combined spin/charge densitywave at the wave vector connecting the electron and hole valleys. As the val...

Journal: :Physical review letters 2014
Jianmin Tao Andrew M Rappe

van der Waals (vdW) interactions between particles and surfaces are critical for the study of physical adsorption. In this work, we develop a method to calculate the leading- and higher-order coefficients, describing the dependence of vdW interaction on height above the surface. We find that the proposed method can produce the vdW coefficients for atoms on surfaces of metals and semiconductors,...

2014
Tyler R. Ross Daniel Ng Jeffrey S. Brown Roy Pardee Mark C. Hornbrook Gene Hart John F. Steiner

The HMO Research Network (HMORN) Virtual Data Warehouse (VDW) is a public, non-proprietary, research-focused data model implemented at 17 health care systems across the United States. The HMORN has created a governance structure and specified policies concerning the VDW's content, development, implementation, and quality assurance. Data extracted from the VDW have been used by thousands of stud...

2017
Tim Gould Evan Gray John F. Dobson

Layered and nanotubular systems that are metallic or graphitic are known to exhibit unusual dispersive van der Waals (vdW) power laws under some circumstances. In this paper we investigate the vdW power laws of bulk and finite layered systems and their interactions with other layered systems and atoms in the electromagnetically non-retarded case. The investigation reveals substantial difference...

Journal: :Nature materials 2017
Hossein Fashandi Martin Dahlqvist Jun Lu Justinas Palisaitis Sergei I Simak Igor A Abrikosov Johanna Rosen Lars Hultman Mike Andersson Anita Lloyd Spetz Per Eklund

The large class of layered ceramics encompasses both van der Waals (vdW) and non-vdW solids. While intercalation of noble metals in vdW solids is known, formation of compounds by incorporation of noble-metal layers in non-vdW layered solids is largely unexplored. Here, we show formation of Ti3AuC2 and Ti3Au2C2 phases with up to 31% lattice swelling by a substitutional solid-state reaction of Au...

Journal: :The Journal of chemical physics 2014
Jianmin Tao John P Perdew

Due to size-dependent non-additivity, the van der Waals interaction (vdW) between nanostructures remains elusive. Here we first develop a model dynamic multipole polarizability for an inhomogeneous system that allows for a cavity. The model recovers the exact zero- and high-frequency limits and respects the paradigms of condensed matter physics (slowly varying density) and quantum chemistry (on...

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