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Article ; Online: An electronic origin of charge order in infinite-layer nickelates.

Chen, Hanghui / Yang, Yi-Feng / Zhang, Guang-Ming / Liu, Hongquan

2023 Volume 14, Issue 1, Page(s) 5477

Abstract: A charge order (CO) with a wavevector [Formula: see text] is observed in infinite-layer nickelates. Here we use first-principles calculations to demonstrate a charge-transfer-driven CO mechanism in infinite-layer nickelates, which leads to a ... ...

Abstract	A charge order (CO) with a wavevector [Formula: see text] is observed in infinite-layer nickelates. Here we use first-principles calculations to demonstrate a charge-transfer-driven CO mechanism in infinite-layer nickelates, which leads to a characteristic Ni
Language	English
Publishing date	2023-09-06
Publishing country	England
Document type	Journal Article
ZDB-ID	2553671-0
ISSN	2041-1723 ; 2041-1723
ISSN (online)	2041-1723
ISSN	2041-1723
DOI	10.1038/s41467-023-41236-3
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Book ; Online: Role of crystal-field-splitting and longe-range-hoppings on superconducting pairing symmetry of La$_3$Ni$_2$O$_7$

Liu, Hongquan / Xia, Chengliang / Zhou, Shengjie / Chen, Hanghui

2023

Abstract: We study the bilayer two-orbital model for superconducting pairing symmetry of La$_3$Ni$_2$O$_7$ under pressure. By combining density-functional-theory (DFT), maximally-localized-Wannier-function, and linearized Eliashberg equation with random-phase- ... ...

Abstract	We study the bilayer two-orbital model for superconducting pairing symmetry of La$_3$Ni$_2$O$_7$ under pressure. By combining density-functional-theory (DFT), maximally-localized-Wannier-function, and linearized Eliashberg equation with random-phase-approximation, we find that the superconducting pairing symmetry of La$_3$Ni$_2$O$_7$ is robustly $d_{xy}$ if its DFT band structure is accurately reproduced in the downfolded model. We further show that fine-tuning of crystal-field-splitting between two Ni-$e_g$ orbitals qualitatively affects superconducting pairing symmetry of the bilayer two-orbital model, which changes from $d_{xy}$ to $s_{\pm}$ as the crystal-field-splitting exceeds a critical value. When the model only includes nearest-neighbor and second-nearest-neighbor hoppings, the crystal-field-splitting obtained by fitting to the DFT band structure is larger than the critical value and thus leads to $s_{\pm}$ superconducting pairing symmetry. When all nonzero long-range-hoppings are also included in the model, the fitted crystal-field-splitting is reduced and smaller than the critical value, which makes $d_{xy}$ superconducting pairing symmetry more favorable than $s_{\pm}$ symmetry. Our work demonstrates that in downfolded effective models, the details of band structure can play a crucial role in determining pairing symmetry in multi-orbital unconventional superconductors (such as La$_3$Ni$_2$O$_7$). Comment: 11 pages and 4 figures
Keywords	Condensed Matter - Superconductivity ; Condensed Matter - Materials Science ; Condensed Matter - Strongly Correlated Electrons
Subject code	539
Publishing date	2023-11-13
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Pressure-induced metal-insulator transition in oxygen-deficient LiNbO

Xia, Chengliang / Chen, Yue / Chen, Hanghui

Journal of physics. Condensed matter : an Institute of Physics journal

2021 Volume 34, Issue 2

Abstract: Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of ferroelectric materials- ...

Abstract	Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of ferroelectric materials-LiNbO
Language	English
Publishing date	2021-10-28
Publishing country	England
Document type	Journal Article
ZDB-ID	1472968-4
ISSN	1361-648X ; 0953-8984
ISSN (online)	1361-648X
ISSN	0953-8984
DOI	10.1088/1361-648X/ac2e30
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Article ; Online: A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics.

Ma, Jiaji / Yang, Ruihan / Chen, Hanghui

Nature communications

2021 Volume 12, Issue 1, Page(s) 2314

Abstract: We use first-principles methods to study doped strong ferroelectrics (taking ... ...

Abstract	We use first-principles methods to study doped strong ferroelectrics (taking BaTiO
Language	English
Publishing date	2021-04-19
Publishing country	England
Document type	Journal Article
ZDB-ID	2553671-0
ISSN	2041-1723 ; 2041-1723
ISSN (online)	2041-1723
ISSN	2041-1723
DOI	10.1038/s41467-021-22541-1
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Article ; Online: Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics.

Chen, Hanghui / Millis, Andrew

Scientific reports

2017 Volume 7, Issue 1, Page(s) 6142

Abstract: Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as ... ...

Abstract	Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO
Language	English
Publishing date	2017-07-21
Publishing country	England
Document type	Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-017-06396-5
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Article ; Online: Charge transfer driven emergent phenomena in oxide heterostructures.

Chen, Hanghui / Millis, Andrew

Journal of physics. Condensed matter : an Institute of Physics journal

2017 Volume 29, Issue 24, Page(s) 243001

Abstract: Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature superconductivity. Advances in epitaxial thin film growth techniques ... ...

Abstract	Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature superconductivity. Advances in epitaxial thin film growth techniques enable us to combine different complex oxides with atomic precision and form an oxide heterostructure. Recent theoretical and experimental work has shown that charge transfer across oxide interfaces generally occurs and leads to a great diversity of emergent interfacial properties which are not exhibited by bulk constituents. In this report, we review mechanisms and physical consequence of charge transfer across interfaces in oxide heterostructures. Both theoretical proposals and experimental measurements of various oxide heterostructures are discussed and compared. We also review the theoretical methods that are used to calculate charge transfer across oxide interfaces and discuss the success and challenges in theory. Finally, we present a summary and perspectives for future research.
Language	English
Publishing date	2017-06-21
Publishing country	England
Document type	Journal Article
ZDB-ID	1472968-4
ISSN	1361-648X ; 0953-8984
ISSN (online)	1361-648X
ISSN	0953-8984
DOI	10.1088/1361-648X/aa6efe
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Article ; Online: Record high room temperature resistance switching in ferroelectric-gated Mott transistors unlocked by interfacial charge engineering.

Hao, Yifei / Chen, Xuegang / Zhang, Le / Han, Myung-Geun / Wang, Wei / Fang, Yue-Wen / Chen, Hanghui / Zhu, Yimei / Hong, Xia

Nature communications

2023 Volume 14, Issue 1, Page(s) 8247

Abstract: The superior size and power scaling potential of ferroelectric-gated Mott transistors makes them promising building blocks for developing energy-efficient memory and logic applications in the post-Moore's Law era. The close to metallic carrier density in ...

Abstract	The superior size and power scaling potential of ferroelectric-gated Mott transistors makes them promising building blocks for developing energy-efficient memory and logic applications in the post-Moore's Law era. The close to metallic carrier density in the Mott channel, however, imposes the bottleneck for achieving substantial field effect modulation via a solid-state gate. Previous studies have focused on optimizing the thickness, charge mobility, and carrier density of single-layer correlated channels, which have only led to moderate resistance switching at room temperature. Here, we report a record high nonvolatile resistance switching ratio of 38,440% at 300 K in a prototype Mott transistor consisting of a ferroelectric PbZr
Language	English
Publishing date	2023-12-12
Publishing country	England
Document type	Journal Article
ZDB-ID	2553671-0
ISSN	2041-1723 ; 2041-1723
ISSN (online)	2041-1723
ISSN	2041-1723
DOI	10.1038/s41467-023-44036-x
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Book ; Online: An electronic origin of charge order in infinite-layer nickelates

Chen, Hanghui / Yang, Yi-feng / Zhang, Guang-Ming / Liu, Hongquan

2022

Abstract: A charge order (CO) with a wavevector $\mathbf{q}\simeq\left(\frac{1}{3},0,0\right)$ is observed in infinite-layer nickelates. Here we use first-principles calculations to demonstrate a charge-transfer-driven CO mechanism in infinite-layer nickelates, ... ...

Abstract	A charge order (CO) with a wavevector $\mathbf{q}\simeq\left(\frac{1}{3},0,0\right)$ is observed in infinite-layer nickelates. Here we use first-principles calculations to demonstrate a charge-transfer-driven CO mechanism in infinite-layer nickelates, which leads to a characteristic Ni$^{1+}$-Ni$^{2+}$-Ni$^{1+}$ stripe state. For every three Ni atoms, due to the presence of near-Fermi-level conduction bands, Hubbard interaction on Ni-$d$ orbitals transfers electrons on one Ni atom to conduction bands and leaves electrons on the other two Ni atoms to become more localized. We further derive a low-energy effective model to elucidate that the CO state arises from a delicate competition between Hubbard interaction on Ni-$d$ orbitals and charge transfer energy between Ni-$d$ orbitals and conduction bands. With physically reasonable parameters, $\mathbf{q}=\left(\frac{1}{3},0,0\right)$ CO state is more stable than uniform paramagnetic state and usual checkerboard antiferromagnetic state. Our work highlights the multi-band nature of infinite-layer nickelates, which leads to some distinctive correlated properties that are not found in cuprates. Comment: 29 pages and 5 figures
Keywords	Condensed Matter - Strongly Correlated Electrons ; Condensed Matter - Materials Science
Subject code	541 ; 530
Publishing date	2022-04-26
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Book ; Online: Electric-field switching of polar displacements in a newly designed polar metal

Fang, Yue-Wen / Chen, Hanghui

2019

Abstract: Polar metals, especially those containing oxygen, are rare. Unlike ferroelectrics, using electric fields to switch polar displacements in a polar metal is difficult because applying a voltage creates an electric current in metals. Here we combine first- ... ...

Abstract	Polar metals, especially those containing oxygen, are rare. Unlike ferroelectrics, using electric fields to switch polar displacements in a polar metal is difficult because applying a voltage creates an electric current in metals. Here we combine first-principles calculations and crystal structure search method to design a new polar metal and demonstrate 180$^{\circ}$ electric-field switching of its polar displacements. We find that with two stereochemically active ions that have different valences, ordered BiPbTi$_2$O$_6$ can crystallize in three polar and conducting structures, each of which can be transformed to another via pressure or strain. Furthermore, we show that by interfacing the layered structure of BiPbTi$_2$O$_6$ with ferroelectrics, an electric-field switching of the in-plane polarization of ferroelectrics leads to 180$^{\circ}$ flipping of the in-plane polar displacements of BiPbTi$_2$O$_6$. Our work provides new design principles for polar metals whose polar displacements can be switched by electric fields via an interfacial coupling. Comment: 21 pages. We will have an oral presentation on this in 2019 APS March Meeting: http://meetings.aps.org/Meeting/MAR19/Session/E46.4
Keywords	Condensed Matter - Materials Science
Subject code	541
Publishing date	2019-01-25
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Book ; Online: Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates

Xia, Chengliang / Wu, Jiaxuan / Chen, Yue / Chen, Hanghui

2021

Abstract: We use first-principles calculations to find that in infinite-layer nickelates $R$NiO$_2$, the widely studied tetragonal $P4/mmm$ structure is only dynamically stable for early lanthanide elements $R$ = La-Sm. For late lanthanide elements $R$ = Eu-Lu, an ...

Abstract	We use first-principles calculations to find that in infinite-layer nickelates $R$NiO$_2$, the widely studied tetragonal $P4/mmm$ structure is only dynamically stable for early lanthanide elements $R$ = La-Sm. For late lanthanide elements $R$ = Eu-Lu, an imaginary phonon frequency appears at $A=(\pi,\pi,\pi)$ point. For those infinite-layer nickelates, condensation of this phonon mode into the $P4/mmm$ structure leads to a more energetically favorable $I4/mcm$ structure that is characterized by an out-of-phase rotation of "NiO$_4$ square". Special attention is given to two borderline cases: PmNiO$_2$ and SmNiO$_2$, in which both the $P4/mmm$ structure and the $I4/mcm$ structure are local minima and the energy difference between the two structures can be fine-tuned by epitaxial strain. Compared to the $P4/mmm$ structure, $R$NiO$_2$ in the $I4/mcm$ structure has a substantially reduced Ni $d_{x^2-y^2}$ bandwidth, a smaller Ni $d$ occupancy, a "cleaner" Fermi surface with a lanthanide-$d$-derived electron pocket suppressed at $\Gamma$ point, and a decreased critical $U_{\textrm{Ni}}$ to stabilize long-range antiferromagnetic ordering. All these features imply enhanced correlation effects and favor Mott physics. Our work reveals the importance of structure-property relation in infinite-layer nickelates, in particular, the spontaneous "NiO$_4$ square" rotation provides a tuning knob to render $R$NiO$_2$ in the $I4/mcm$ structure a closer analogy to superconducting infinite-layer cuprates. Comment: 26 pages and 6 figures
Keywords	Condensed Matter - Materials Science ; Condensed Matter - Strongly Correlated Electrons ; Condensed Matter - Superconductivity
Publishing date	2021-10-24
Publishing country	us
Document type	Book ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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