Electronic structure articles within Scientific Reports

Featured

• Article
  27 May 2024 | Open Access

  From density functional theory to machine learning predictive models for electrical properties of spinel oxides

  • Yuval Elbaz
  •  & Maytal Caspary Toroker

• Article
  04 May 2024 | Open Access

  Density functional theory study on the formation mechanism and electrical properties of two-dimensional electron gas in biaxial-strained LaGaO\(_3\)/BaSnO\(_3\) heterostructure

  • Yuling Li
  • , Yuxi Huang
  •  & Le Yuan

• Article
  22 April 2024 | Open Access

  High-performance optoelectronic and thermoelectric properties of transparent conductors based on Tl₂O₃ under pressure

  • H. A. Rahnamaye Aliabad
  • , A. Asadpour Arzefooni
  •  & P. Khosrojerdi

• Article
  21 April 2024 | Open Access

  Water adsorption on surfaces of calcium aluminosilicate crystal phase of stone wool: a DFT study

  • Thi H. Ho
  • , Nguyen-Hieu Hoang
  •  & Thuat T. Trinh

• Article
  26 March 2024 | Open Access

  One-step sputtering of MoSSe metastable phase as thin film and predicted thermodynamic stability by computational methods

  • Oscar A. López-Galán
  • , Torben Boll
  •  & Manuel Ramos

• Article
  16 March 2024 | Open Access

  Influence of nano-BN inclusion and mechanism involved on aluminium-copper alloy

  • Ziqi Zhang
  • , Qi Zeng
  •  & Rong Li

• Article
  06 March 2024 | Open Access

  Exploring the lead-free halide Cs₂MGaBr₆ (M = Li, Na) double perovskites for sustainable energy applications

  • Mudasir Younis Sofi
  • , Mohd Shahid Khan
  •  & M. Ajmal Khan

• Article
  17 February 2024 | Open Access

  Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization

  • Wijitra Meelua
  • , Tanchanok Wanjai
  •  & Jitrayut Jitonnom

• Article
  11 January 2024 | Open Access

  Tailoring electronic and optical properties of hBN/InTe and hBN/GaTe heterostructures through biaxial strain engineering

  • A. Šolajić
  •  & J. Pešić

• Article
  05 January 2024 | Open Access

  Investigation of the Suzuki–Miyaura cross-coupling reaction on a palladium H-beta zeolite with DFT calculations

  • Bundet Boekfa
  • , Thana Maihom
  •  & Jumras Limtrakul

• Article
  18 December 2023 | Open Access

  Uncovering anisotropic effects of electric high-moment dipoles on the tunneling current in \(\delta\)-layer tunnel junctions

  • Juan P. Mendez
  •  & Denis Mamaluy

• Article
  08 December 2023 | Open Access

  Effect of alkali metals on physical and spectroscopic properties of cellulose

  • Ahmed Refaat
  • , Hanan Elhaes
  •  & Medhat A. Ibrahim

• Article
  07 December 2023 | Open Access

  Electronic properties and optical spectra of donor–acceptor conjugated organic polymers

  • Chandra Shekar Sarap
  • , Yashpal Singh
  •  & Neeraj Rai

• Article
  02 October 2023 | Open Access

  Electronic strengthening mechanism of covalent Si via excess electron/hole doping

  • Hiroki Noda
  • , Shumpei Sakaguchi
  •  & Takahiro Shimada

• Article
  30 September 2023 | Open Access

  Jahn–Teller distortion in Sr₂FeO₄: group-theoretical analysis and hybrid DFT calculations

  • Guntars Zvejnieks
  • , Yuri Mastrikov
  •  & Denis Gryaznov

• Article
  28 September 2023 | Open Access

  Superconductivity in high-entropy alloy system containing Th

  • Piotr Sobota
  • , Rafał Topolnicki
  •  & Adam Pikul

• Article
  28 September 2023 | Open Access

  Topological phase transition in the antiferromagnetic topological insulator MnBi\(_2\)Te\(_4\) from the point of view of axion-like state realization

  • A. M. Shikin
  • , T. P. Estyunina
  •  & A. V. Tarasov

• Article
  17 July 2023 | Open Access

  Ferromagnetism in two-dimensional metal dibromides induced by hole-doping

  • Ruishen Meng
  •  & Michel Houssa

• Article
  28 June 2023 | Open Access

  First-principles demonstration of band filling-induced significant improvement in thermodynamic stability and mechanical properties of Sc\(_{1-x}\)Ta\(_{x}\)B\(_{2}\) solid solutions

  • Kunpot Mopoung
  • , Annop Ektarawong
  •  & Björn Alling

• Article
  09 June 2023 | Open Access

  Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications

  • Shota Hayakawa
  • , Toshiharu Chono
  •  & Koji Miyazaki

• Article
  26 May 2023 | Open Access

  Ir impurities in \(\alpha\)- and \(\beta\)-\(\text {Ga}_{2}\text {O}_{3}\) and their detrimental effect on p-type conductivity

  • Aleksandrs Zachinskis
  • , Jurij Grechenkov
  •  & Dmitry Bocharov

• Article
  25 April 2023 | Open Access

  Tuning electronic and magnetic properties through disorder in V₂O₅ nanoparticles

  • Sergio Correal
  • , Daniel Hernández-Gómez
  •  & Juan Gabriel Ramírez

• Article
  01 April 2023 | Open Access

  Control of magnetic states and spin interactions in bilayer CrCl₃ with strain and electric fields: an ab initio study

  • Ali Ebrahimian
  • , Anna Dyrdał
  •  & Alireza Qaiumzadeh

• Article
  21 March 2023 | Open Access

  Computational and experimental investigations of the giant dielectric property of Na_1/2Y_1/2Cu₃Ti₄O₁₂ ceramics

  • Jakkree Boonlakhorn
  • , Punpatsorn Suksangrat
  •  & Pornjuk Srepusharawoot

• Article
  18 February 2023 | Open Access

  First principles and mean field study on the magnetocaloric effect of YFe₃ and HoFe₃ compounds

  • Mohammed Said Mohammed Abu-Elmagd
  • , Tarek Hammad
  •  & Fatema Z. Mohammad

• Article
  10 February 2023 | Open Access

  Dressed j_eff-1/2 objects in mixed-valence lacunar spinel molybdates

  • Thorben Petersen
  • , Lilian Prodan
  •  & Liviu Hozoi

• Article
  30 January 2023 | Open Access

  Formation of surface states on Pb(111) by Au adsorption

  • Wei-Chuan Chen
  • , Chin-Hsuan Chen
  •  & S.-J. Tang

• Article
  20 December 2022 | Open Access

  Exploring strong and weak topological states on isostructural substitutions in TlBiSe\(_2\)

  • Ankita Phutela
  • , Preeti Bhumla
  •  & Saswata Bhattacharya

• Article
  29 November 2022 | Open Access

  Localization versus delocalization of d-states within the \(\hbox {Ni}_{{2}}\)MnGa Heusler alloy

  • Jozef Janovec
  • , Martin Zelený
  •  & Andrés Ayuela

• Article
  11 November 2022 | Open Access

  The effect of negative pressures on the superconductivity of amorphous and crystalline bismuth

  • Flor B. Quiroga
  • , David Hinojosa-Romero
  •  & Ariel A. Valladares

• Article
  23 September 2022 | Open Access

  Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments

  • Rodrigo A. Lemos Silva
  • , Daniel F. Scalabrini Machado
  •  & Demétrio A. da Silva Filho

• Article
  21 September 2022 | Open Access

  MISPR: an open-source package for high-throughput multiscale molecular simulations

  • Rasha Atwi
  • , Matthew Bliss
  •  & Nav Nidhi Rajput

• Article
  02 September 2022 | Open Access

  Vacancy-engineered nodal-line semimetals

  • Fujun Liu
  • , Fanyao Qu
  •  & Mariana Malard

• Article
  04 August 2022 | Open Access

  Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La_2−xSr_xCuO_4−δ

  • Sohee Park
  • , Young-Kyun Kwon
  •  & Changwon Park

• Article
  01 August 2022 | Open Access

  Prediction of phonon-mediated superconductivity in new Ti-based M\(_2\)AX phases

  • E. Karaca
  • , P. J. P. Byrne
  •  & M. I. J. Probert

• Article
  29 July 2022 | Open Access

  A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti₂AlC MAX phase

  • Daniel Sauceda
  • , Prashant Singh
  •  & Raymundo Arroyave

• Article
  23 June 2022 | Open Access

  A new type of half-metallic fully compensated ferrimagnet

  • S. Semboshi
  • , R. Y. Umetsu
  •  & H. Akai

• Article
  14 June 2022 | Open Access

  Quantum algorithm for electronic band structures with local tight-binding orbitals

  • Kyle Sherbert
  • , Anooja Jayaraj
  •  & Marco Buongiorno Nardelli

• Article
  04 May 2022 | Open Access

  Brønsted acidity in zeolites measured by deprotonation energy

  • Michal Trachta
  • , Roman Bulánek
  •  & Miroslav Rubeš

• Article
  23 March 2022 | Open Access

  Relaxation time approximations in PAOFLOW 2.0

  • Anooja Jayaraj
  • , Ilaria Siloi
  •  & Marco Buongiorno Nardelli

• Article
  17 March 2022 | Open Access

  Prediction of topological Dirac semimetal in Ca-based Zintl layered compounds CaM₂X₂ (M = Zn or Cd; X = N, P, As, Sb, or Bi)

  • Liang-Ying Feng
  • , Rovi Angelo B. Villaos
  •  & Feng-Chuan Chuang

• Article
  09 March 2022 | Open Access

  Crucial role of oxygen on the bulk and surface electronic properties of stable β phase of tungsten

  • Ananya Chattaraj
  • , Sebastien Joulie
  •  & Aloke Kanjilal

• Article
  07 January 2022 | Open Access

  The flow of the Berry curvature vector field

  • Ondřej Stejskal
  • , Martin Veis
  •  & Jaroslav Hamrle

• Article
  20 December 2021 | Open Access

  Forming mechanism of equilibrium and non-equilibrium metallurgical phases in dissimilar aluminum/steel (Al–Fe) joints

  • Shun-Li Shang
  • , Hui Sun
  •  & Zi-Kui Liu

• Article
  25 November 2021 | Open Access

  A new iron-phosphate compound (Fe₇P₁₁O₃₈) obtained by pyrophosphate stoichiometric glass devitrification

  • Pawel Goj
  • , Aleksandra Wajda
  •  & Pawel Stoch

• Article
  24 November 2021 | Open Access

  On how the mechanochemical and co-precipitation synthesis method changes the sensitivity and operating range of the Ba₂Mg_1-xEu_xWO₆ optical thermometer

  • Quan T. H. Vu
  • , Bartosz Bondzior
  •  & Przemysław J. Dereń

• Article
  08 September 2021 | Open Access

  Polarization insensitivity characterization of dual-band perfect metamaterial absorber for K band sensing applications

  • Mohammad Lutful Hakim
  • , Touhidul Alam
  •  & Mohammad Tariqul Islam

• Article
  02 September 2021 | Open Access

  Drastic change of magnetic anisotropy in Fe₃GeTe₂ and Fe₄GeTe₂ monolayers under electric field studied by density functional theory

  • Dongwook Kim
  • , Changhoon Lee
  •  & Ji Hoon Shim

• Article
  29 July 2021 | Open Access

  A framework for quantifying uncertainty in DFT energy corrections

  • Amanda Wang
  • , Ryan Kingsbury
  •  & Kristin A. Persson

• Article
  13 July 2021 | Open Access

  Dumbbell configuration of silicon adatom defects on silicene nanoribbons

  • Huynh Anh Huy
  • , Quoc Duy Ho
  •  & Nguyen Le Hoai Phuong