云南高校图书馆联盟文献共享服务平台- FIRST-PRINCIPLES

FIRST-PRINCIPLES: 作品数：568被引量：675H指数：10; 导出分析报告; 相关领域：理学更多>>; 相关作者：赵宇宏韩培德张莉李平邓胜华更多>>; 相关机构：中国科学技术大学中北大学太原理工大学苏州大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家教育部博士点基金更多>>

Efficient first-principles electronic transport approach to complex band structure materials:the case of n-type Mg_(3)Sb_(2): 《npj Computational Materials》2024年第1期3180-3190,共11页Zhen Li Patrizio Graziosi Neophytos Neophytou; funding from the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation program(Grant 678763);from the UK Research and Innovation fund(Project EP/X02346X/1);funding under the National Recovery and Resilience Plan(NRRP),Mission 04 Component 2 Investment 1.5-NextGenerationEU,Call for tender n.3277 dated 30/12/2021,Award Number:0001052 dated 23/06/2022。; We present an efficient method for accurately computing electronic scattering rates and transport properties in materials with complex band structures.Using ab initio simulations,we calculate a limited number of elect...; 关键词：theory ELECTRONIC PRINCIPLES

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

Realization of 2D multiferroic with strong magnetoelectric coupling by intercalation:a first-principles high-throughput prediction: 《npj Computational Materials》2024年第1期1978-1988,共11页Ying Zhao Yanxia Wang Yue Yang Jijun Zhao Xue Jiang; supported by the National Natural Science Foundation of China(12274050).; The discovery of novel two-dimensional(2D)multiferroic materials is attractive due to their potential for the realization of information storage and logic devices.Although many approaches have been explored to simulta...; 关键词：stability coupling MAGNETO

The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles: 《npj Computational Materials》2024年第1期2220-2225,共6页Timothy T.Yang Wissam A.Saidi; the National Science Foundation(Award No.CBET-2130804);Computational support was provided in part by the University of Pittsburgh Center for Research Computing through the resources provided on the H2P cluster,which is supported by NSF(Award No.OAC-2117681).; The versatile Bell-Evans-Polanyi(BEP)relation stipulates the kinetics of a reaction in terms of thermodynamics.Herein,we establish the BEP relation for the hydrogen evolution reaction(HER)from fundamental electrochemi...; 关键词：THEORY RELATION PRINCIPLES

Accurate first-principles simulation for the response of 2D chemiresistive gas sensors: 《npj Computational Materials》2024年第1期1818-1824,共7页Shuwei Li Liang Zhang; supported by the National Natural Science Foundation of China(22373055);State Key Laboratory of Intelligent Green Vehicle and Mobility under Project No.ZZ2023-063,Tsinghua University Initiative Scientific Research Program and Center of High Performance Computing.; The realmof chemiresistive gas sensors has witnessed a notable surge in interest in two-dimensional(2D)materials.The advancement of high-performance 2D gas sensing materials necessitates a quantitative theoretical met...; 关键词：MATERIALS PRINCIPLES CALCULATING

Advancing first-principles dielectric property prediction of complex microwave materials:an elemental-unit decomposition approach: 《npj Computational Materials》2024年第1期1408-1413,共6页Yabei Wu Peihong Zhang Wenqing Zhang; the National Natural Science Foundation of China(No.12104207);Guangdong Provincial Key Laboratory of Computational Science and Material Design(2019B030301001);W.Z.also acknowledges support from the Guangdong Innovation Research Team Project(2017ZT07C062);the computational support provided by the Center for Computational Science and Engineering at Southern University of Science and Technology.; Tungsten-bronze-type material Ba_(6-3x)RE_(8+2x)Ti_(18)O_(54),(RE=rare earth elements)is an important microwave dielectric that has shown great promises for future miniaturization of microwave devices because of its h...; 关键词：MICROWAVE DIELECTRIC prediction

Origin of superconductivity in hole doped SrBiO_(3) bismuth oxide perovskite from parameter-free first-principles simulations: 《npj Computational Materials》2023年第1期2044-2052,共9页Julien Varignon; The recent discovery of nickel oxide superconductors have highlighted the importance of first-principles simulations forunderstanding the formation of the bound electrons at the core of superconductivity. Nevertheless...; 关键词：SUPERCONDUCTIVITY BISMUTH parameter

Thermal conductivity of glasses: first-principles theory and applications被引量：1: 《npj Computational Materials》2023年第1期1253-1274,共22页Michele Simoncelli Francesco Mauri Nicola Marzari; N.M.acknowledges funding from the Swiss National Science Foundation under the Sinergia grant no.189924;M.S.acknowledges support from Gonville and Caius College,and from the SNSF project P500PT_203178;Part of the calculations presented in this work have been performed using computational resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service(www.hpc.cam.ac.uk)funded by EPSRC Tier-2 capital grant EP/T022159/1.; Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem.The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity—the fo...; 关键词：GLASSES CONDUCTIVITY HARMONIC

Exploring anharmonic lattice dynamics and dielectric relations in niobate perovskites from first-principles self-consistent phonon calculations: 《npj Computational Materials》2023年第1期757-766,共10页Kwangrae Kim Woohyun Hwang Seung-Hyun Victor Oh Aloysius Soon; We gratefully acknowledge support by grant from National Research Foundation of Korea under the Material Convergence Innovation Technology Development Program(2020M3D1A2102913);Computational resources have been kindly provided by the KISTI Supercomputing Center(KSC-2022-CRE-0038);the Australian National Computational Infrastructure(NCI)。; Group I niobates(KNbO_(3) and NaNbO_(3))are promising lead-free alternatives for high-performance energy storage applications.Despite their potential,their complex phase transitions arising from temperature-dependent ...; 关键词：harmonic PHONON DIELECTRIC

Trajectory sampling and finite-size effects in first-principles stopping power calculations: 《npj Computational Materials》2023年第1期238-246,共9页Alina Kononov Thomas W.Hentschel Stephanie B.Hansen Andrew D.Baczewski; AK,ADB,and SBH were partially supported by the US Department of Energy Science Campaign 1.SBH and TWH were partially supported by the US Department of Energy,Office of Science Early Career Research Program,Office of Fusion Energy Sciences under Grant No.FWP-14-017426;All authors were partially supported by Sandia National Laboratories’Laboratory Directed Research and Development(LDRD)Project No.218456.; Real-time time-dependent density functional theory(TDDFT)is presently the most accurate available method for computing electronic stopping powers from first principles.However,obtaining application-relevant results of...; 关键词：SIZE prevailing selecting

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