Results 81 to 90 of about 1,854,178 (340)

High‐Temperature Superconductivity of Thermodynamically Stable Fluorite‐Type Hydrides at Ambient Pressure

Advanced Science
Hydride superconductors have attracted significant attention, yet achieving superconductivity at ambient pressure remains a key challenge. Here, a family of high‐Tc (superconducting critical temperature, Tc) hydrides based on the fluorite‐type AXH8 ...
Hongyu Huang, Xiaoyan Yan, Min Wang, Mingyang Du, Hao Song, Zhao Liu, Defang Duan, Tian Cui, Xinmiao Wei   +8 more
doaj   +1 more source

Spin interactions in decorated graphene nanoflakes with two localized spin-1/2 entities

Materials Today Quantum
Magnetic properties of graphene nanoflakes with designed edge shapes are theoretically analyzed by means of the first-principles calculation. As a starting point, we take a nanoflake with decorated zigzag edges where no magnetism is expected. Then, it is
Toshikaze Kariyado
doaj   +1 more source

First-principles calculation of transition-metal impurities in LaFeAsO

, 2010
We present a systematic ab initio study based on density-functional calculations to understand impurity effects in iron-based superconductors. Effective tight-binding Hamiltonians for the d-bands of LaFeAsO with various transition-metal impurities such ...
Arita, Ryotaro, Ikeda, Hiroaki, Nakamura, Kazuma   +2 more
core   +1 more source

First-principles calculation of field emission from metal surfaces [PDF]

, 2003
The field-emission current from realistic metal surfaces is evaluated within the density-functional theory using the Landauer-Buttiker approach. The electronic density in the surface region and the potential barrier induced by the finite electric field ...
Ishida, H., Liebsch, A., Ohwaki, T.
core   +1 more source

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source

Reinterpretation of the Photoluminescence and Long Persistent Luminescence of Pristine Hexagonal and Cubic CsCdCl3 and with Mn2+ and Fe3+ Doping

Aggregate
The electronic spectra and luminescence decay measurements at room temperature (RT) and 77 K have been recorded for pristine hexagonal and cubic CsCdCl3 and for this material doped with Mn2+ or Fe3+.
Daiwen Xiao, Hei‐Yui Kai, Ka‐Leung Wong, Qiaoling Chen, Anfei Chen, Chang‐Kui Duan, Peter A. Tanner   +6 more
doaj   +1 more source

First Principles Calculation of Elastic Properties of Solid Argon at High Pressures

, 2001
The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation (GGA). The result
A.K. McMahan, B.B. Karki, B.B. Karki, D. Vanderbilt, F. Occelli, G.P. Francis, H. Shimizu, H. Shimizu, H. Shimizu, H.J. Monkhorst, I. Kwon, J. Wang, J. Wang, J.P. Perdew, J.S. Tse, K. Rosciszewski, M. Grimsditch, M.C. Payne, O.H. Nielsen, R.A. Aziz, R.M. Wentzcovitch, S.V. Sinogeikin, Toshiaki Iitaka, Toshikazu Ebisuzaki, V.F. Lotrich, V.V. Brazhkin   +25 more
core   +1 more source

Time after time – circadian clocks through the lens of oscillator theory

FEBS Letters, EarlyView.
Oscillator theory bridges physics and circadian biology. Damped oscillators require external drivers, while limit cycles emerge from delayed feedback and nonlinearities. Coupling enables tissue‐level coherence, and entrainment aligns internal clocks with environmental cues.
Marta del Olmo, Carolin Ector, Hanspeter Herzel   +2 more
wiley   +1 more source

First-principles calculation of the piezoelectric tensor d of III-V nitrides

, 2002
We report direct first-principles density-functional calculations of the piezoelectric tensor $\tensor{d}$ relating polarization to applied stress for the binary compounds AlN, GaN, and InN.
Bernardini, F., Fiorentini, V.
core   +1 more source

First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme [PDF]

, 2012
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding ...
F. García-Moliner, K. Hirose, Kikuji Hirose, L. V. Keldysh, L. V. Keldysh, S. Datta, Tomoya Ono, Yoshiyuki Egami   +7 more
core   +3 more sources