Results 51 to 60 of about 527,698 (329)

Testing Predictions from Density Functional Theory at Finite Temperatures: $\beta_2$-Like Ground States in Co-Pt

, 2015
We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that can be directly
Decolvenaere, Elizabeth, Gordon, Michael J., Van der Ven, Anton   +2 more
core   +1 more source

Wafer Bonding Technologies for Microelectromechanical Systems and 3D ICs: Advances, Challenges, and Trends

Advanced Engineering Materials, EarlyView.
This review explores wafer bonding technologies, covering wafer preparation, activation methods, and bonding mechanisms. It compares direct and indirect bonding, highlights recent advancements and future trends, and examines applications in 3D integration and packaging.
Abdul Ahad Khan, Tuan‐Khoa Nguyen, Quang Thang Trinh, Nam‐Trung Nguyen, Dzung Viet Dao, Yong Zhu   +5 more
wiley   +1 more source

Transferability of interatomic potentials for silicene

Beilstein Journal of Nanotechnology, 2023
The ability of various interatomic potentials to reproduce the properties of silicene, that is, 2D single-layer silicon, polymorphs was examined. Structural and mechanical properties of flat, low-buckled, trigonal dumbbell, honeycomb dumbbell, and large ...
Marcin Maździarz
doaj   +1 more source

Synthesis, crystal structure, stereochemical and Hirshfeld surface analysis of trans-diaquabis(1-phenylpropane-1,2-diamine-κ2N,N′)nickel(II) dichloride dihydrate

Acta Crystallographica Section E: Crystallographic Communications, 2023
In the hydrated complex salt, [Ni(C9H14N2)2(H2O)2]Cl2·2H2O, the asymmetric unit comprises of half of the complex cation along with one chloride anion and one non-coordinating water molecule.
Shanmugasundaram Akila, Thankakan Vidhyasagar, Aravazhi Amalan Thiruvalluvar, Krishnan Rajeswari   +3 more
doaj   +1 more source

Linking entanglement and quantum phase transitions via density functional theory

, 2007
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems.
D. A. Lidar, H. Hellmann, L. J. Sham, L.-A. Wu, M. S. Sarandy, P. Ring, S. Sachdev, W. Kohn   +7 more
core   +1 more source

Computational predictions of energy materials using density functional theory [PDF]

, 2016
In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a ...
Jain, A, Persson, KA, Shin, Y
core   +1 more source

Stabilized Intermediate Phase Via Pseudo‐Halide Anions Toward Highly Efficient and Light‐Soaking Stable Perovskite Solar Cells

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
The formate pseudo‐halide anion is strategically introduced at the buried interface to stabilize the intermediate phases formed during perovskite crystallization. The controlled crystallization enhances crystallinity and alleviates tensile strain, eliminating residual PbI2 near the buried interface.
Jongdeuk Seo, Yun Seop Shin, Dong Gyu Lee, Jaehwi Lee, Jina Roe, Jung Geon Son, Woojin Lee, Yeonjeong Lee, Dongmin Lee, Ji Won Song, Tae Kyung Lee, Dong Suk Kim, Jin Young Kim   +12 more
wiley   +1 more source

Time-dependent i-DFT exchange-correlation potentials with memory: Applications to the out-of-equilibrium Anderson model

, 2018
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction
Kurth, S., Stefanucci, G.
core   +1 more source

Poly(1,4‐anthraquinone) as an Organic Electrode Material: Interplay of the Electronic and Structural Properties due to the Unusual Lone‐Pair‐π Conjugation

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
In this study, the unique role of the unusual lone‐pair‐π conjugation mechanism in poly(1,4‐anthraquinone) (P14AQ) is explored as an organic electrode material. Unlike traditional π‐π interactions, P14AQ's conjugation involves lone pairs of oxygen atoms interacting with the π cloud of adjacent units, enabling stable charge transport even with minimal π‐
Xiaotong Zhang, Piotr de Silva
wiley   +1 more source

First-principles investigation of transient current of molecular devices by using complex absorbing potential [PDF]

, 2013
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a step-like pulse ...
Chen, J., Wang, J., Zhang, L.
core   +2 more sources