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Showing 51–99 of 99 results

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A first-principles study of the effect of vacancy defects on the electronic structures of greigite (Fe₃S₄)

Min Wu
Xia Zhou
Zhenyu Ding
ResearchOpen Access30 Jul 2018
Scientific Reports

Volume: 8, P: 1-6
Two-dimensional gallium nitride realized via graphene encapsulation

A method to synthesize 2D layers of gallium nitride on SiC is reported. Epitaxial graphene preliminarily grown on SiC allows intercalation of gallium atoms on the SiC substrate and stabilizes the 2D gallium nitride islands formed by ammonolysis.

Zakaria Y. Al Balushi
Ke Wang
Joshua A. Robinson
Research29 Aug 2016
Nature Materials

Volume: 15, P: 1166-1171
Dairying, diseases and the evolution of lactase persistence in Europe

Examination of archaeological pottery residues and modern genes suggest that environmental conditions, subsistence economics and pathogen exposure may explain selection for lactase persistence better than prehistoric consumption of milk.

Richard P. Evershed
George Davey Smith
Mark G. Thomas
Research27 Jul 2022
Nature

Volume: 608, P: 336-345
Nature of the Insulating Ground State of the Two-Dimensional Sn Atom Lattice on SiC(0001)

Seho Yi
Hunpyo Lee
Jun-Hyung Cho
ResearchOpen Access28 Jul 2016
Scientific Reports

Volume: 6, P: 1-7
Pressure-induced superconductivity and topological quantum phase transitions in a quasi-one-dimensional topological insulator: Bi₄I₄

Yanpeng Qi
Wujun Shi
Claudia Felser
ResearchOpen Access30 Jan 2018
npj Quantum Materials

Volume: 3, P: 1-6
Photoinduced ferroelectric phase transition triggering photocatalytic water splitting

Jun Wen
Zhi-rui Luo
Gui-lin Zhuang
ResearchOpen Access25 Apr 2025
npj Computational Materials

Volume: 11, P: 1-12
Naturally occurring 2D semiconductor with antiferromagnetic ground state

Barbara Pacakova
Bera Lahtinen-Dahl
Jon Otto Fossum
ResearchOpen Access13 May 2025
npj 2D Materials and Applications

Volume: 9, P: 1-8
Insights into cationic ordering in Re-based double perovskite oxides

Tae-Won Lim
Sung-Dae Kim
Si-Young Choi
ResearchOpen Access25 Jan 2016
Scientific Reports

Volume: 6, P: 1-7
Computational design of quantum defects in two-dimensional materials

Quantum defects in two-dimensional materials offer promises for the next-generation quantum information technology. However, the rational design of these defects faces challenges, and thus, requires the development of advanced theoretical and computational models.

Yuan Ping
Tyler J. Smart
Reviews21 Oct 2021
Nature Computational Science

Volume: 1, P: 646-654
Al_5+αSi_5+δN₁₂, a new Nitride compound

R. Dagher
L. Lymperakis
P. Vennéguès
ResearchOpen Access04 Nov 2019
Scientific Reports

Volume: 9, P: 1-8
Sonic hedgehog myocardial gene therapy: tissue repair through transient reconstitution of embryonic signaling

Kengo F Kusano
Roberto Pola
Douglas W Losordo
Research23 Oct 2005
Nature Medicine

Volume: 11, P: 1197-1204
Electronic structures of greigite (Fe₃S₄): A hybrid functional study and prediction for a Verwey transition

Min Wu
John S Tse
Yuanming Pan
ResearchOpen Access12 Feb 2016
Scientific Reports

Volume: 6, P: 1-7
Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries

Xi Zhu
Keyang Wu
Yuan Wang
ResearchOpen Access07 May 2025
Scientific Reports

Volume: 15, P: 1-10
Excitations in layered materials from a non-empirical Wannier-localized optimally-tuned screened range-separated hybrid functional

María Camarasa-Gómez
Stephen E. Gant
Leeor Kronik
ResearchOpen Access19 Dec 2024
npj Computational Materials

Volume: 10, P: 1-9
Full-landscape selection rules of electrons and phonons and temperature-induced effects in 2D silicon and germanium allotropes

Le Shu
Yujie Xia
Hao Zhang
ResearchOpen Access02 Jan 2024
npj Computational Materials

Volume: 10, P: 1-14
Computational insights into popsilicene as a new planar silicon allotrope composed of 5–8–5 rings

K. A. L. Lima
D. A. da Silva
L. A. Ribeiro Junior
ResearchOpen Access14 Aug 2024
Scientific Reports

Volume: 14, P: 1-8
Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO₃ (M = Ti-Ni) and La₂CuO₄

Understanding the hybridization due to orbital overlap in solids allows justification for adjusting electron correlation and hopping integral under the Hubbard model. This work links spatial-overlap-driven to energetic-overlap-driven hybridization from perovskite oxides by resonant inelastic X-ray scattering at La N_4,5 edges.

Chun-Yu Liu
Lorenzo Celiberti
Alexander Föhlisch
ResearchOpen Access14 May 2024
Communications Physics

Volume: 7, P: 1-7
Localization versus delocalization of d-states within the \(\hbox {Ni}_{{2}}\)MnGa Heusler alloy

Jozef Janovec
Martin Zelený
Andrés Ayuela
ResearchOpen Access29 Nov 2022
Scientific Reports

Volume: 12, P: 1-10
High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

Danny Broberg
Kyle Bystrom
Geoffroy Hautier
ResearchOpen Access04 May 2023
npj Computational Materials

Volume: 9, P: 1-12
Sign-reversible valley-dependent Berry phase effects in 2D valley-half-semiconductors

Xiaodong Zhou
Run-Wu Zhang
Yugui Yao
ResearchOpen Access01 Oct 2021
npj Computational Materials

Volume: 7, P: 1-7
Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites

Marios Zacharias
George Volonakis
Jacky Even
ResearchOpen Access24 Aug 2023
npj Computational Materials

Volume: 9, P: 1-13
Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

Yuting Li
Daniel Bahamon
Lourdes F. Vega
ResearchOpen Access10 Nov 2022
npj Computational Materials

Volume: 8, P: 1-9
Theoretical dissection of superconductivity in two-dimensional honeycomb borophene oxide B₂O crystal with a high stability

Luo Yan
Peng-Fei Liu
Liujiang Zhou
ResearchOpen Access08 Jul 2020
npj Computational Materials

Volume: 6, P: 1-7
Dirac semimetal phase and switching of band inversion in XMg₂Bi₂ (X = Ba and Sr)

Daichi Takane
Yuya Kubota
Takafumi Sato
ResearchOpen Access09 Nov 2021
Scientific Reports

Volume: 11, P: 1-9
Orbital-selective band hybridisation at the charge density wave transition in monolayer TiTe₂

Tommaso Antonelli
Warda Rahim
Phil D. C. King
ResearchOpen Access27 Sept 2022
npj Quantum Materials

Volume: 7, P: 1-10
Insights into the DHQ-BN: mechanical, electronic, and optical properties

K. A. Lopes Lima
F. L. Lopes Mendonça
L. A. Ribeiro Junior
ResearchOpen Access30 Jan 2024
Scientific Reports

Volume: 14, P: 1-9
Hole-doping induced ferromagnetism in 2D materials

Ruishen Meng
Lino da Costa Pereira
Michel Houssa
ResearchOpen Access10 Nov 2022
npj Computational Materials

Volume: 8, P: 1-10
High-throughput computational discovery of In₂Mn₂O₇ as a high Curie temperature ferromagnetic semiconductor for spintronics

Wei Chen
Janine George
Geoffroy Hautier
ResearchOpen Access11 Jul 2019
npj Computational Materials

Volume: 5, P: 1-7
Optoelectronic properties of electron-acceptor molecules adsorbed on graphene/silicon carbide interfaces

The electronic features of graphene/silicon carbide have been well studied experimentally but theoretical investigations are still preliminary. Here, many-body perturbation theory reveals the electronic and optical characteristics of this interface and shows its advantages for optoelectronics.

Masoud Mansouri
Cristina Díaz
Fernando Martín
ResearchOpen Access04 Jul 2024
Communications Materials

Volume: 5, P: 1-8
Generative design of stable semiconductor materials using deep learning and density functional theory

Edirisuriya M. Dilanga Siriwardane
Yong Zhao
Jianjun Hu
ResearchOpen Access04 Aug 2022
npj Computational Materials

Volume: 8, P: 1-12
Deep-level defects induced by implantations of Si and Mg ions into undoped epitaxial GaN

Paweł Kamiński
Andrzej Turos
Ewa Grzanka
ResearchOpen Access20 Jun 2024
Scientific Reports

Volume: 14, P: 1-9
Quantum confinement-induced semimetal-to-semiconductor evolution in large-area ultra-thin PtSe₂ films grown at 400 °C

Lida Ansari
Scott Monaghan
Farzan Gity
ResearchOpen Access03 Sept 2019
npj 2D Materials and Applications

Volume: 3, P: 1-8
Two dimensional V₂O₃ and its experimental feasibility as robust room-temperature magnetic Chern insulator

Simon Mellaerts
Ruishen Meng
Jean-Pierre Locquet
ResearchOpen Access09 Jul 2021
npj 2D Materials and Applications

Volume: 5, P: 1-8
Author Correction: Dairying, diseases and the evolution of lactase persistence in Europe

Richard P. Evershed
George Davey Smith
Mark G. Thomas
Amendments and Corrections30 Aug 2022
Nature

Volume: 609, P: E9
Indium selenide: an insight into electronic band structure and surface excitations

A. Politano
D. Campi
A. Cupolillo
ResearchOpen Access13 Jun 2017
Scientific Reports

Volume: 7, P: 1-11
Building egg-tray-shaped graphenes that have superior mechanical strength and band gap

Wei Liu
Lei Zhao
Mao-sheng Miao
ResearchOpen Access11 Jul 2019
npj Computational Materials

Volume: 5, P: 1-8
Investigation of effects of interlayer interaction and biaxial strain on the phonon dispersion and dielectric response of hexagonal boron arsenide

Somayeh Behzad
Raad Chegel
ResearchOpen Access04 Dec 2023
Scientific Reports

Volume: 13, P: 1-11
An innovative technique for electronic transport model of group-III nitrides

Anshika Srivastava
Anshu Saxena
A. Srivastava
ResearchOpen Access30 Oct 2020
Scientific Reports

Volume: 10, P: 1-12
Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials

Zhao Ran
Xinjiang Wang
Lijun Zhang
ResearchOpen Access22 Mar 2018
npj Computational Materials

Volume: 4, P: 1-7
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

Kamal Choudhary
Kevin F. Garrity
Francesca Tavazza
ResearchOpen Access12 Nov 2020
npj Computational Materials

Volume: 6, P: 1-13
Reconciling material cultures in archaeology with genetic data: The nomenclature of clusters emerging from archaeogenomic analysis

Stefanie Eisenmann
Eszter Bánffy
Philipp W. Stockhammer
ResearchOpen Access29 Aug 2018
Scientific Reports

Volume: 8, P: 1-12
Role of hole confinement in the recombination properties of InGaN quantum structures

M. Anikeeva
M. Albrecht
T. Schulz
ResearchOpen Access21 Jun 2019
Scientific Reports

Volume: 9, P: 1-10
Calibrating the Extended Hückel Method to Quantitatively Screen the Electronic Properties of Materials

Linda P. Grabill
Robert F. Berger
ResearchOpen Access12 Jul 2018
Scientific Reports

Volume: 8, P: 1-10
High-throughput search of ternary chalcogenides for p-type transparent electrodes

Jingming Shi
Tiago F. T. Cerqueira
Miguel A. L. Marques
ResearchOpen Access07 Mar 2017
Scientific Reports

Volume: 7, P: 1-13
CD8⁺ CD226^high T cells in liver metastases dictate the prognosis of colorectal cancer patients treated with chemotherapy and radical surgery

Julien Viot
Syrine Abdeljaoued
Marie Kroemer
ResearchOpen Access30 Jan 2023
Cellular & Molecular Immunology

Volume: 20, P: 365-378
Biological and substitute parents in Beaker period adult–child graves

Nicoletta Zedda
Katie Meheux
Maxime Brami
ResearchOpen Access31 Oct 2023
Scientific Reports

Volume: 13, P: 1-18
Ancient genomes provide insights into family structure and the heredity of social status in the early Bronze Age of southeastern Europe

A. Žegarac
L. Winkelbach
J. Burger
ResearchOpen Access12 May 2021
Scientific Reports

Volume: 11, P: 1-11
Tumour necrosis factor-α inhibits adipogenesis via a β-catenin/TCF4(TCF7L2)-dependent pathway

W P Cawthorn
F Heyd
J K Sethi
Research20 Apr 2007
Cell Death & Differentiation

Volume: 14, P: 1361-1373
Intraperitoneal clearance as a potential biomarker of cisplatin after intraperitoneal perioperative chemotherapy: a population pharmacokinetic study

B Royer
E Kalbacher
X Pivot
ResearchOpen Access15 Dec 2011
British Journal of Cancer

Volume: 106, P: 460-467

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