The electronic properties of TiO2-terminated BaTiO3（001） surface subjected to biaxial strain have been studied using first-principles calculations based on density functional theory. The Ti ions are always inward s...The electronic properties of TiO2-terminated BaTiO3（001） surface subjected to biaxial strain have been studied using first-principles calculations based on density functional theory. The Ti ions are always inward shifted either at compressive or tension strains, while the inward shift of the Ba ions occurs only for high compressive strain, implying an enhanced electric dipole moment in the case of high compressive strain. In particular, an insulator–metal transition is predicted at a compressive biaxial strain of 0.0475. These changes present a very interesting possibility for engineering the electronic properties of ferroelectric BaTiO3（001） surface.展开更多
In this work, the resistive switching behaviors of ferroelectrictric BaTiO3/La0.67Sr0.33MnO3 .heterostructures de- posited by pulsed laser deposition are investigated. The BaTiO3 films show both well-established P-E h...In this work, the resistive switching behaviors of ferroelectrictric BaTiO3/La0.67Sr0.33MnO3 .heterostructures de- posited by pulsed laser deposition are investigated. The BaTiO3 films show both well-established P-E hysteresis loops, and asymmetric reversible diode-like resistive switching behaviors, involving no forming process. It is found that both the ON/OFF ratio and the stability of resistive switching are substantially dependent on operation voltage （Vmax）. At a Vmax of 15 V, a large ON/OFF resistance ratio above 1000 is obtained at a Vmax of 15 V, which is able to maintain stability up to 70-switching cycles. The above resistive switching behaviors can be understood by modulating interface Schottky barriers as demonstrated by I-V curve fitting.展开更多
The electronic structure, magnetism, and dielectric functions of BiFeO3 with intrinsic vacancies, including Bi-, Fe-, and O-vacancies （denoted as VFe, VBi, and Vo, respectively） are investigated using the first-prin...The electronic structure, magnetism, and dielectric functions of BiFeO3 with intrinsic vacancies, including Bi-, Fe-, and O-vacancies （denoted as VFe, VBi, and Vo, respectively） are investigated using the first-principles density functional theory plus U calculations. It is revealed that the structural distortions associated with those vacancies impose significant influences on the total density of state and magnetic behaviors. The existence of VBi favors the excitation of the O2p state into the band gap at 0.4 eV, while the O2p and Fe3d orbitals are co-excited into the band gap around 0.45 eV in VFe- Consequently, a giant net magnetic moment of 1.96 P-B is generated in VFe, and a relatively small moment of 0.13 P-B is induced in VBi, whereas Vo seems magnetically inactive. The giant magnetic moment generated in VFe originates from the suppression of the spatially modulated antiferromagnetic spin structure. Furthermore, VFe and VBi have strong influences on dielectric function, and induce some strong peaks to occur in the lower energy level. In contrast, VO has a small effect.展开更多
The structural and magnetic properties of the Cu-doped ZnO（ZnO：Cu） under c-axis pressure were studied using first-principle calculations. It was found that the ZnO：Cu undergoes a structural transition from Wurtzit...The structural and magnetic properties of the Cu-doped ZnO（ZnO：Cu） under c-axis pressure were studied using first-principle calculations. It was found that the ZnO：Cu undergoes a structural transition from Wurtzite to Graphite-like structure at a c-axis pressure of 7–8 GPa. This is accompanied by an apparent loss of ferromagnetic stability, indicating a magnetic transformation from a ferromagnetic state to a paramagnetic-like state. Further studies revealed that the magnetic instability is closely related to the variation in crystalline field originated from the structural transition, which is in association with the overlapping of spin–charge density between the Cu^2＋ and adjacent O^2-.展开更多
We investigate the resistive switching and ferroelectric polarization properties of high-quality epitaxial BiFeO3 thin films in various temperature ranges. The room temperature current-voltage（I-V） curve exhibits a ...We investigate the resistive switching and ferroelectric polarization properties of high-quality epitaxial BiFeO3 thin films in various temperature ranges. The room temperature current-voltage（I-V） curve exhibits a well-established polarization-modulated memristor behavior. At low temperatures（〈 253 K）, the I-V curve shows an open circuit voltage（OCV）, which possibly originates from the dielectric relaxation effects, accompanied with a current hump due to the polarization reversal displacement current. While at relative higher temperatures（〉 253 K）, the I-V behaviors are governed by both space-charge-limited conduction（SCLC） and Ohmic behavior. The polarization reversal is able to trigger the conduction switching from Ohmic to SCLC behavior, leading to the observed ferroelectric resistive switching. At a temperature of〉 298 K, there occurs a new resistive switching hysteresis at high bias voltages, which may be related to defect-mediated effects.展开更多
A three-terminal device based on electronic phase separated manganites is suggested to produce high performance resistive switching. Our Monte Carlo simulations reveal that the conductive filaments can be formed/annih...A three-terminal device based on electronic phase separated manganites is suggested to produce high performance resistive switching. Our Monte Carlo simulations reveal that the conductive filaments can be formed/annihilated by reshaping the ferromagnetic metal phase domains with two cross-oriented switching voltages. Besides, by controlling the high resistance state（HRS） to a stable state that just after the filament is ruptured, the resistive switching remains stable and reversible, while the switching voltage and the switching time can be greatly reduced.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.1574091,51272078,and 51431006)the Natural Science Foundation of Guangdong Province of China(Grant No.2015A030313375)+1 种基金the Science and Technology Planning Project of Guangdong Province of China(Grant No.2015B090927006)the Program for International Innovation Cooperation Platform of Guangzhou City,China(Grant No.2014J4500016)
文摘The electronic properties of TiO2-terminated BaTiO3（001） surface subjected to biaxial strain have been studied using first-principles calculations based on density functional theory. The Ti ions are always inward shifted either at compressive or tension strains, while the inward shift of the Ba ions occurs only for high compressive strain, implying an enhanced electric dipole moment in the case of high compressive strain. In particular, an insulator–metal transition is predicted at a compressive biaxial strain of 0.0475. These changes present a very interesting possibility for engineering the electronic properties of ferroelectric BaTiO3（001） surface.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.51072061,51031004,and 51272078)the Program for Changjiang Scholars and Innovative Research Team in Universitythe Priority Academic Program Development of Jiangsu Higher Education Institutions,China
文摘In this work, the resistive switching behaviors of ferroelectrictric BaTiO3/La0.67Sr0.33MnO3 .heterostructures de- posited by pulsed laser deposition are investigated. The BaTiO3 films show both well-established P-E hysteresis loops, and asymmetric reversible diode-like resistive switching behaviors, involving no forming process. It is found that both the ON/OFF ratio and the stability of resistive switching are substantially dependent on operation voltage （Vmax）. At a Vmax of 15 V, a large ON/OFF resistance ratio above 1000 is obtained at a Vmax of 15 V, which is able to maintain stability up to 70-switching cycles. The above resistive switching behaviors can be understood by modulating interface Schottky barriers as demonstrated by I-V curve fitting.
基金supported by the National Natural Science Foundation of China(Grant Nos.51101063,51072061,and 51172067)the Natural Science Foundation of Guangdong Province,China(Grant No.S2011040003205)
文摘The electronic structure, magnetism, and dielectric functions of BiFeO3 with intrinsic vacancies, including Bi-, Fe-, and O-vacancies （denoted as VFe, VBi, and Vo, respectively） are investigated using the first-principles density functional theory plus U calculations. It is revealed that the structural distortions associated with those vacancies impose significant influences on the total density of state and magnetic behaviors. The existence of VBi favors the excitation of the O2p state into the band gap at 0.4 eV, while the O2p and Fe3d orbitals are co-excited into the band gap around 0.45 eV in VFe- Consequently, a giant net magnetic moment of 1.96 P-B is generated in VFe, and a relatively small moment of 0.13 P-B is induced in VBi, whereas Vo seems magnetically inactive. The giant magnetic moment generated in VFe originates from the suppression of the spatially modulated antiferromagnetic spin structure. Furthermore, VFe and VBi have strong influences on dielectric function, and induce some strong peaks to occur in the lower energy level. In contrast, VO has a small effect.
基金supported by the National Natural Science Foundation of China(Grant Nos.51031004 and 51272078)the Natural Science Foundation of Guangdong,China(Grant No.S2012010008124)+3 种基金the National Basic Research Program of China(Grant No.2015CB921202)the Project for Guangdong Province Universities and Colleges Pearl River Scholar Funded Scheme(2014)International Science & Technology Cooperation Platform Program of Guangzhou,China(Grant No.2014J4500016)the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China(Grant No.IRT1243)
文摘The structural and magnetic properties of the Cu-doped ZnO（ZnO：Cu） under c-axis pressure were studied using first-principle calculations. It was found that the ZnO：Cu undergoes a structural transition from Wurtzite to Graphite-like structure at a c-axis pressure of 7–8 GPa. This is accompanied by an apparent loss of ferromagnetic stability, indicating a magnetic transformation from a ferromagnetic state to a paramagnetic-like state. Further studies revealed that the magnetic instability is closely related to the variation in crystalline field originated from the structural transition, which is in association with the overlapping of spin–charge density between the Cu^2＋ and adjacent O^2-.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51272078 and 51332007)the State Key Program for Basic Research of China(Grant No 2015CB921202)+2 种基金the Guangdong Provincial Universities and Colleges Pearl River Scholar Funded Scheme,China(2014)the International Science&Technology Cooperation Platform Program of Guangzhou,China(Grant No.2014J4500016)the Program for Changjiang Scholars and Innovative Research Team in University of China(Grant No.IRT1243)
文摘We investigate the resistive switching and ferroelectric polarization properties of high-quality epitaxial BiFeO3 thin films in various temperature ranges. The room temperature current-voltage（I-V） curve exhibits a well-established polarization-modulated memristor behavior. At low temperatures（〈 253 K）, the I-V curve shows an open circuit voltage（OCV）, which possibly originates from the dielectric relaxation effects, accompanied with a current hump due to the polarization reversal displacement current. While at relative higher temperatures（〉 253 K）, the I-V behaviors are governed by both space-charge-limited conduction（SCLC） and Ohmic behavior. The polarization reversal is able to trigger the conduction switching from Ohmic to SCLC behavior, leading to the observed ferroelectric resistive switching. At a temperature of〉 298 K, there occurs a new resistive switching hysteresis at high bias voltages, which may be related to defect-mediated effects.
基金supported by the National Basic Research Program of China(Grant No.2011CB922101)the National Natural Science Foundation of China(Grant Nos.51301084 and 11234005)+1 种基金the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20130576)Program for Changjiang Scholars and Innovative Research Team in University,China(Grant No.IRT1243)
文摘A three-terminal device based on electronic phase separated manganites is suggested to produce high performance resistive switching. Our Monte Carlo simulations reveal that the conductive filaments can be formed/annihilated by reshaping the ferromagnetic metal phase domains with two cross-oriented switching voltages. Besides, by controlling the high resistance state（HRS） to a stable state that just after the filament is ruptured, the resistive switching remains stable and reversible, while the switching voltage and the switching time can be greatly reduced.
