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First-principles predictions of HfO_(2)-based ferroelectric superlattices
《npj Computational Materials》2024年第1期1670-1680,共11页Binayak Mukherjee Natalya S.Fedorova JorgeÍñiguez-González 
supported by the Luxembourg National Research Fund though grant Nos.INTER/NOW/20/15079143/TRICOLOR.
The metastable nature of the ferroelectric phase of HfO_(2) is a significant impediment to its industrial application as a functional ferroelectric material.In fact,no polar phases exist in the bulk phase diagram of H...
关键词：FERROELECTRIC STABILITY PHASE 
Author Correction:Emergent topological states via digital(001)oxide superlattices
《npj Computational Materials》2024年第1期1950-1950,共1页Zhiwei Liu Hongquan Liu Jiaji Ma Xiaoxuan Wang Gang Li Hanghui Chen 
In this article the grant number 2021YFE0107900 relating to National Key R&D Program of China for Dr.Hanghui Chen was omitted.The original article has been corrected.
关键词：(001) corrected GRANT 
Unexpected thermal conductivity enhancement in aperiodic superlattices discovered using active machine learning被引量：1
《npj Computational Materials》2022年第1期99-105,共7页Prabudhya Roy Chowdhury Xiulin Ruan 
This work was supported by the Defense Advanced Research Projects Agency (Award No.HR0011-15-2-0037) and the School of Mechanical Engineering,Purdue University.
While machine learning(ML)has shown increasing effectiveness in optimizing materials properties under known physics,its application in discovering new physics remains challenging due to its interpolative nature.In thi...
关键词：THERMAL CONDUCTIVITY TRANSPORT 
Emergent topological states via digital(001)oxide superlattices
《npj Computational Materials》2022年第1期2015-2026,共12页Zhiwei Liu Hongquan Liu Jiaji Ma Xiaoxuan Wang Gang Li Hanghui Chen 
H.C.is supported by the National Natural Science Foundation of China under project number 11774236;the Ministry of Science and Technology of China under project number SQ2020YFE010418;Open Grant of State Key Laboratory of Low Dimensional Quantum Physics at Tsinghua University;G.L.is supported by NSF of China(Grant No.11874263);the Sino-German mobility program(M-0006);Shanghai Technology Innovation Action Plan 2020-Integrated Circuit Technology Support Program(Project No.20DZ1100605).
Oxide heterostructures exhibit many intriguing properties.Here we provide design principles for inducing multiple topological states in(001)(AMO_(3))_(1)/(AM′O_(3))_(1)oxide superlattices.Aided by first-principles ca...
关键词：PROPERTIES TOPOLOGICAL TRIVIAL 
Dzyaloshinskii–Moriya interaction in noncentrosymmetric superlattices
《npj Computational Materials》2021年第1期1164-1170,共7页Woo Seung Ham Abdul-Muizz Pradipto Kay Yakushiji Kwangsu Kim Sonny H.Rhim Kohji Nakamura Yoichi Shiota Sanghoon Kim Teruo Ono 
Authors gratefully acknowledge prof.Se Kwon Kim for the fruitful discussion.Financial support from the Japan Society for the Promotion of Science(JSPS)KAKENHI Grant No.15H05702 is gratefully acknowledged;T.O.was supported by the Collaborative Research Program of the Institute for Chemical Research,Kyoto University;S.K.was supported by the Basic Research Laboratory Program through the National Research Foundation of Korea(NRF)funded by the MSIT(NRF-2018R1A4A1020696,NRF-2019R1C1C1010345);A.-M.P.is also supported by Institut Teknologi Bandung through P3MI-ITB 2020 research grant.Computations were performed at Research Institute for Information Technology,Kyushu University.
Dzyaloshinskii–Moriya interaction(DMI)is considered as one of the most important energies for specific chiral textures such as magnetic skyrmions.The keys of generating DMI are the absence of structural inversion sym...
关键词：INTERACTION SYMMETRY CHIRAL 
Ultra-flat twisted superlattices in 2D heterostructures
《npj Computational Materials》2020年第1期909-914,共6页Márton Szendrő Péter Süle Gergely Dobrik Levente Tapasztó 
Moiré-superlattices are ubiquitous in 2D heterostructures,strongly influencing their electronic properties.They give rise to new Dirac cones and are also at the origin of the superconductivity observed in magic-angle...
关键词：properties COR TWISTED 
Interface enhanced functionalities in oxide superlattices under mechanical and electric boundary conditions
《npj Computational Materials》2020年第1期1232-1254,共23页Hongwei Wang Fujie Tang Pratikkumar H.Dhuvad Xifan Wu 
This work was supported by National Science Foundation through Awards No.DMR-1552287.
In recent years,the inverse design of artificial materials,in the format of thin-films and superlattices,has been an active sub-field in material science.From a joint effort from both experiment and theory,scientists ...
关键词：BOUNDARY OXIDE artificial 
Strain control of layer-resolved negative capacitance in superlattices
《npj Computational Materials》2020年第1期127-130,共4页Raymond Walter Sergey Prosandeev Charles Paillard L.Bellaiche 
R.W.and L.B.acknowledge ARO Grant No.W911NF-16-1-0227;C.P.and L.B.thank the DARPA Grant No.HR0011-15-2-0038(MATRIX program);S.P.and L.B.also acknowledge ONR Grant No.N00014-17-1-2818;Some computations were made possible by MRI Grant No.0722625 from NSF,ONR Grant No.N00014-15-1-2881(DURIP);a Challenge grant from the Department of Defense;C.P.also acknowledges the support from a public grant overseen by the French National Research Agency(ANR)as part of the“Investissements d’Avenir”program(Labex NanoSaclay,reference:ANR-10-LABX-0035);S.P.appreciates support of the Russian Ministry of Science and Higher Education(State assignment in the field of scientific activity,Southern Federal University,2020).
Negative capacitance in BaTiO_(3)/SrTiO_(3) superlattices is investigated by Monte Carlo simulations in an atomistic effective Hamiltonian model,using fluctuation formulas for responses to the local macroscopic field ...
关键词：CAPACITANCE LAYER RESOLVED 
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