Results 11 to 20 of about 5,255,743 (281)

Time-Dependent Magnons from First Principles [PDF]

, 2020
We propose an efficient and non-perturbative scheme to compute magnetic excitations for extended systems employing the framework of time-dependent density functional theory.
Eich, F., Rubio, A., Tancogne-Dejean, N.
core   +1 more source

First Principles Study on Li-doped and Li,O-codoped AlN

Medžiagotyra, 2019
This paper focuses on the detailed investigation of the structural and electronic properties of wurtzite AlN crystals doped by Li with and without oxygen with the first principles calculation.
Honglei WU, Zuoyan QIN, Zheng YAN, Zhenhua SUN, Baikui Li, Ruisheng ZHENG   +5 more
doaj   +1 more source

Research on Molecular Structure and Electronic Properties of Ln³⁺ (Ce³⁺, Tb³⁺, Pr³⁺)/Li⁺ and Eu²⁺ Co-Doped Sr₂Si₅N₈ via DFT Calculation

Molecules, 2021
We use density functional theory (DFT) to study the molecular structure and electronic band structure of Sr2Si5N8:Eu2+ doped with trivalent lanthanides (Ln3+ = Ce3+, Tb3+, Pr3+). Li+ was used as a charge compensator for the charge imbalance caused by the
Ziqian Yin, Meijuan Li, Jianwen Zhang, Qiang Shen   +3 more
doaj   +1 more source

A Libertarian Anarchist Analysis of Norman Geisler’s Philosophy of Government

Religions, 2023
There are numerous approaches and conclusions regarding church and state relations and how Christianity affects public policy. Yet the purpose of this study is to question some of the philosophical assumptions and biblical interpretations that Christians
Anthony Michael Miller
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A First-Principles Study of Zinc Oxide Honeycomb Structures [PDF]

, 2009
We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons.
E. Bekaroglu, L. D. Landau, M. Topsakal, R. E. Peierls, R. Zeller, S. Cahangirov, S. Ciraci   +6 more
core   +2 more sources

Electronic and geometric stability of double titanium-doped silicon clusters

Materials Research Express, 2020
We performed the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations to investigate the atomic and electronic properties of a series of Ti _2 Si _n (n = 3 = –24) clusters.
Bingwen Zhang, Jun Wang, Ziyang Hu, Aifeng Ning   +3 more
doaj   +1 more source

Quantum Field Theory from First Principles [PDF]

, 2000
When quantum fields are studied on manifolds with boundary, the corresponding one-loop quantum theory for bosonic gauge fields with linear covariant gauges needs the assignment of suitable boundary conditions for elliptic differential operators of ...
Esposito, Giampiero
core   +3 more sources

Investigating the β-Mg₁₇Al₁₂ Alloy under Pressure Using First-Principles Methods: Structure, Elastic Properties, and Mechanical Properties

Crystals, 2022
Calculations of first principles were employed to explore the elastic constants of the β-Mg17Al12 intermetallic complex under pressure, along with several related physical parameters, including the bulk modulus, the shear modulus, Young’s modulus ...
Chuncai Xiao, Zongxing Tu, Luliang Liao, Zhiwen Liu, Yufeng Wen, Xianshi Zeng   +5 more
doaj   +1 more source

Spin and Statistics and First Principles [PDF]

, 2009
It was shown in the early Seventies that, in Local Quantum Theory (that is the most general formulation of Quantum Field Theory, if we leave out only the unknown scenario of Quantum Gravity) the notion of Statistics can be grounded solely on the local ...
AL Moncayo, Anna-Liisa Hartikainen, E Ronmark, FD Martinez, J Henderson, J Lampi, J Lötvall, J Pekkanen, J Pekkanen, JM Vonk, Jon Genuneit, Juha Pekkanen, Jussi Lampi, KD Nguyen, Marjo-Riitta Järvelin, MC Munthe-Kaas, MR Sears, N Pearce, PE Martin, PL Brand, R Chatterjee, R Ronchetti, RJ Kurukulaaratchy, SE Wenzel, W Eder   +24 more
core   +3 more sources

First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study

Inorganics, 2017
Photoelectrochemistry is truly an interdisciplinary field; a natural nexus between chemistry and physics. In short, photoelectrochemistry can be divided into three sub-processes, namely (i) the creation of electron-hole pairs by light absorption; (ii ...
Anders Hellman, Baochang Wang
doaj   +1 more source