Results 21 to 30 of about 5,255,743 (281)

Ferroelectric Phase Transitions from First Principles [PDF]

, 1995
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of ``lattice Wannier
Rabe, K. M., Waghmare, U. V.
core   +3 more sources

First-Principles Study on Graphene/Mg₂Si Interface of Selective Laser Melting Graphene/Aluminum Matrix Composites

Metals, 2021
The bonding strength of a Gr/Mg2Si interface was calculated by first principles. Graphene can form a stable, completely coherent interface with Mg2Si. When the (0001) Gr/(001) Mg2Si crystal plane is combined, the mismatch degree is 5.394%, which conforms
Zhanyong Zhao, Shijie Chang, Jie Wang, Peikang Bai, Wenbo Du, Wenjie Zhao   +5 more
doaj   +1 more source

Automating first-principles phase diagram calculations [PDF]

, 2002
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory,” where materials could be designed from first principles without relying on experimental input.
Ceder, G., van de Walle, A.
core   +1 more source

The First Principles of Standing

Columbia Journal of Race and Law, 2018
This Article examines the indeterminacy of standing doctrine by deconstructing recent desegregation, affirmative action, and racial profiling cases.
Christian B. Sundquist
doaj   +1 more source

Cumulene Molecular Wire Conductance from First Principles [PDF]

, 2010
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts.
A. Grigoriev, F. Innocenti, G. Wendin, J. Prasongkit, Rajeev Ahuja, S. Datta   +5 more
core   +2 more sources

First-Principles-Based Optimized Design of Fluoride Electrolytes for Sodium-Ion Batteries

Molecules, 2022
Because of the abundance and low cost of sodium, sodium-ion batteries (SIBs) are next-generation energy storage mediums. Furthermore, SIBs have become an alternative option for large-scale energy storage systems.
Shuhan Lu, Bingqian Wang, Panyu Zhang, Xiaoli Jiang, Xinxin Zhao, Lili Wang, Zhixiang Yin, Jianbao Wu   +7 more
doaj   +1 more source

Semiclassical Universe from First Principles

, 2004
Causal Dynamical Triangulations in four dimensions provide a background-independent definition of the sum over space-time geometries in nonperturbative quantum gravity.
Ambjørn, Ambjørn, Ambjørn, Ambjørn, Ambjørn, Ambjørn, Ambjørn, Antoniadis, Dasgupta, Gibbons, Halliwell, Halliwell, Hartle, J. Ambjørn, J. Jurkiewicz, Linde, Newman, R. Loll, Rubakov, Teitelboim, Teitelboim, Vilenkin, Vilenkin, Vilenkin, Vilenkin, Weinberg   +25 more
core   +2 more sources

The first principles calculation of transport coefficients [PDF]

, 1998
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations.
Alfe`, Dario, Gillan, Michael J.
core   +2 more sources

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX₃ (X = F, Cl, Br, I)

Molecules, 2023
We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX3 (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties ...
Yang Liu, Canxiang Fang, Shihe Lin, Gaihui Liu, Bohang Zhang, Huihui Shi, Nan Dong, Nengxun Yang, Fuchun Zhang, Xiang Guo, Xinghui Liu   +10 more
doaj   +1 more source

Logos and Logoi in Plotinus. Their nature and Function [PDF]

SCHOLE, 2009
The universe is the result of a production that pertains not to craft, but to nature. This production does not involve either reasoning or concepts, but is the result of a power that acts on matter like an imprint.
Brisson, Luc
doaj