Results 31 to 40 of about 5,255,743 (281)

Exploring Spin-Phonon Coupling in Magnetic 2D Metal-Organic Frameworks

Nanomaterials, 2023
Layered magnetic metal-organic frameworks (MOFs) are an emerging class of materials that can combine the advantages of both MOFs and 2D magnetic crystals.
Diego López-Alcalá, Alberto M. Ruiz, José J. Baldoví   +2 more
doaj   +1 more source

Unfolding first-principles band structures

, 2010
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry.
Berlijn, Tom, Ku, Wei, Lee, Chi-Cheng
core   +1 more source

First-principles calculations on dislocations in MgO

Science and Technology of Advanced Materials
While ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy
Shin Kiyohara, Tomohito Tsuru, Yu Kumagai   +2 more
doaj   +1 more source

Extended uncertainty from first principles

Physics Letters B, 2016
A translation operator acting in a space with a diagonal metric is introduced to describe the motion of a particle in a quantum system. We show that the momentum operator and, as a consequence, the uncertainty relation now depend on the metric.
Raimundo N. Costa Filho, João P.M. Braga, Jorge H.S. Lira, José S. Andrade, Jr.   +3 more
doaj   +1 more source

First-principles dynamics of electrons and phonons [PDF]

, 2016
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials.
Bernardi, Marco
core   +2 more sources

The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

Crystals, 2020
In this paper, the structure and photoelectric characteristics of zincblende InxGa1−xN alloys are systematically calculated and analyzed based on the density functional theory, including the lattice constant, band structure, distribution of electronic ...
Juan Song, Zijiang Luo, Xuefei Liu, Ershi Li, Chong Jiang, Zechen Huang, Jiawei Li, Xiang Guo, Zhao Ding, Jihong Wang   +9 more
doaj   +1 more source

First-principles calculations to investigate the bulk, electronic, optical and thermoelectric properties of BaGe2As2 and BaGe2P2 alloys

Results in Materials
The structural, elastic, electronic, and optical properties of BaGe2As2 and BaGe2P2 have been theoretically investigated, but their thermoelectric properties have not been reported.
Debora Nameme, George S. Manyali, Michael Nakitare Waswa, Job W. Wafula   +3 more
doaj   +1 more source

Experimental investigation and first-principles calculations of Nb and W alloying effects on the microstructure and properties of MoSi2 coatings fabricated via arc cladding

Materials Research Express, 2023
MoSi _2 is one of the most promising refractory metal silicide materials, but its further use as a structural material is limited by its drawbacks such as poor room-temperature toughness and low high-temperature strength.
YuRui Wang, ShunPing Sun, Yang Zhang, HongJin Wang, XiaoPing Li, WeiNing Lei   +5 more
doaj   +1 more source

Results of the Childhood Cancer and Leukaemia Group's United Kingdom Relapsed Wilms Tumour Trial

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background The United Kingdom relapsed Wilms tumour (UKW‐R) trial aimed to improve the historically low survival rates after relapse of Wilms tumour (WT) through a prospective national risk‐stratified protocol. The trial also evaluated efficacy and toxicity of high‐dose melphalan.
Sucheta J. Vaidya, Veronica Moroz, Juliet Hale, Vesna Pavasovic, Rachel Hobson, Patricia Sartori, Daniel Saunders, Mark Powis, Gordan M. Vujanic, Stephen Baker, Kathy Pritchard‐Jones   +10 more
wiley   +1 more source

Reversible hydrogen storage in Y2C MXene under the influence of functional groups (F, Cl, OH)

Scientific Reports
The hydrogen storage potential of the bare MXenes Y2C and terminated Y2CT2, where T is O, OH, or F, were studied using density functional theory (DFT). Hydrogen adsorption and desorption behaviors are simulated by ab initio molecular dynamic simulations.
Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Weekit Sirisaksoontorn, Sirichok Jungthawan, Thanayut Kaewmaraya, Adisak Boonchun   +5 more
doaj   +1 more source