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@Article{Chen_PhysRevB_2009_v80_p165121,
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author = {Mohan Chen and Wei Fang and G.-Z. Sun and G.-C. Guo and Lixin He},
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title = {{Method to construct transferable minimal basis sets forab
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initiocalculations}},
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journal = {Phys. Rev. B},
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year = 2009,
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volume = 80,
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number = 16,
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pages = 165121,
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doi = {10.1103/PhysRevB.80.165121},
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abstract = {We propose a scheme to construct transferable minimal basis of
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localized orbitals for ab initio calculations. We first extract a set
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of highly localized Wannier-type orbitals from the reference systems.
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For each orbital, we decompose it to a pseudoatomic orbital, augmented
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by small local functions centered at its nearest-neighbor atoms. When
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applied for a real system, the center of each local function moves
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with its associated atoms, without changing its shape and amplitude.
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We have done intensive tests of this scheme for
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III{\textbackslash}char21{\{}{\}}V and group IV semiconductors and
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find the modified orbitals have very good transferability while still
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keep the basis size minimal. This work discusses why Wannier and
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Wannier-type functions are not transferable as one may expect.},
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}
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@Article{Li_PhysRevB_2023_v107_p35433,
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author = {Pengfei Li and Rong Shi and Peize Lin and Xinguo Ren},
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title = {{First-principles calculations of plasmon excitations in graphene,
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silicene, and germanene}},
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journal = {Phys. Rev. B},
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year = 2023,
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volume = 107,
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number = 3,
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pages = 35433,
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doi = {10.1103/PhysRevB.107.035433},
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abstract = {Plasmon excitations in graphene, silicene and germanene are studied
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using linear-response time-dependent density functional theory within
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the random phase approximation (RPA). Here, we examine both the
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plasmon dispersion behavior and lifetime of extrinsic and intrinsic
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plasmons for these three materials. For extrinsic plasmons, we found
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that their properties are closely related to Landau damping. In the
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region without single-particle excitation (SPE), the plasmon
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dispersion shows a {\ensuremath{\sqrt{}}} q behavior and the lifetime
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is in{fi}nite at the RPA level, while in the single-particle
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excitation region, the plasmon dispersion shows a quasilinear behavior
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and the lifetime is {fi}nite. Moreover, for intrinsic plasmons, unlike
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graphene, the plasmon dispersion behavior of silicene and germanene
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exhibits a two-peak structure, which can be attributed to the complex
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and hybridized band structure of these two materials.},
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}
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@Article{Sun_PhysRevB_2023_v108_p75158,
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author = {Liang Sun and Yuanbo Li and Mohan Chen},
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title = {{Truncated nonlocal kinetic energy density functionals for simple
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metals and silicon}},
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journal = {Phys. Rev. B},
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year = 2023,
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volume = 108,
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number = 7,
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pages = 75158,
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doi = {10.1103/PhysRevB.108.075158},
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abstract = {Adopting an accurate kinetic energy density functional (KEDF) to
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characterize the noninteracting kinetic energy within the framework of
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orbital-free density functional theory (OFDFT) is challenging. We
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propose a new form of the non-local KEDF with a real-space truncation
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cutoff that satisfies the uniform electron gas limit and design KEDFs
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for simple metals and silicon. The new KEDFs are obtained by
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minimizing a residual function, which contains the differences in the
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total energy and charge density of several representative systems with
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respect to the Kohn-Sham DFT results. By systematically testing
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different cutoffs of the new KEDFs, we find that the cutoff plays a
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crucial role in determining the properties of metallic Al and
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semiconductor Si systems. We conclude that the new KEDF with a
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sufficiently long cutoff performs even better than some representative
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non-local KEDFs in some aspects, which sheds new light on optimizing
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the KEDFs in OFDFT to achieve better accuracy.},
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}
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@Article{Bakhsh_BeilsteinJNanotechnol_2024_v15_p310,
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author = {Sunila Bakhsh and Muhammad Khalid and Sameen Aslam and Muhammad Sohail
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and Muhammad Aamir Iqbal and Mujtaba Ikram and Kareem Morsy},
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title = {{Investigating structural and electronic properties of neutral zinc
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clusters: a G0W0 and G0W0{\CYRG}0(1) benchmark}},
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journal = {Beilstein J. Nanotechnol.},
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year = 2024,
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volume = 15,
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pages = {310--316},
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doi = {10.3762/bjnano.15.28},
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abstract = {The structural and electronic properties of zinc clusters (Znn) for a
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size range of n = 2-15 are studied using density functional theory.
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The particle swarm optimization algorithm is employed to search the
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structure and to determine the ground-state structure of the neutral
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Zn clusters. The structural motifs are optimized using the density
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functional theory approach to ensure that the structures are fully
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relaxed. Results are compared with the literature to validate the
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accuracy of the prediction method. The binding energy per cluster is
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obtained and compared with the reported literature to study the
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stability of these structures. We further assess the electronic
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properties, including the ionization potential, using the all-electron
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FHI-aims code employing G0W0 calculations, and the G0W0{\CYRG}0(1)
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correction for a few smaller clusters, which provides a better
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estimation of the ionization potential compared to other methods.},
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}
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@Article{Zhang_AdvMaterDeerfieldBeachFla_2024_pe2411137,
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author = {Xiaoqian Zhang and Qiangsheng Lu and Zhen-Xiong Shen and Wei Niu and
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Xiangrui Liu and Jiahua Lu and Wenting Lin and Lulu Han and Yakui Weng
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and Tianhao Shao and Pengfei Yan and Quan Ren and Huayao Li and Tay-
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Rong Chang and David J. Singh and Lixin He and Liang He and Chang Liu
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and Guang Bian and Lin Miao and Yongbing Xu},
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title = {{Substantially Enhanced Spin Polarization in Epitaxial CrTe2 Quantum
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Films}},
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journal = {Adv. Mater. (Deerfield Beach Fla,)},
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year = 2024,
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pages = {e2411137},
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doi = {10.1002/adma.202411137},
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abstract = {2D van der Waals (vdW) magnets, which extend to the monolayer (ML)
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limit, are rapidly gaining prominence in logic applications for low-
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power electronics. To improve the performance of spintronic devices,
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such as vdW magnetic tunnel junctions, a large effective spin
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polarization of valence electrons is highly desired. Despite its
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considerable significance, direct probe of spin polarization in these
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2D magnets has not been extensively explored. Here, using 2D vdW
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ferromagnet of CrTe2 as a prototype, the spin degrees of freedom in
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the thin films are directly probed using Mott polarimetry. The
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electronic band of 50 ML CrTe2 thin film, spanning the Brillouin zone,
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exhibits pronounced spin-splitting with polarization peaking at
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7.9{\%} along the out-of-plane direction. Surprisingly, atomic-layer-
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dependent spin-resolved measurements show a significantly enhanced
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spin polarization in a 3 ML CrTe2 film, achieving 23.4{\%}
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polarization even in the absence of an external magnetic field. The
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demonstrated correlation between spin polarization and film thickness
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highlights the pivotal influence of perpendicular magnetic anisotropy,
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interlayer interactions, and itinerant behavior on these properties,
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as corroborated by theoretical analysis. This groundbreaking
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experimental verification of intrinsic effective spin polarization in
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CrTe2 ultrathin films marks a significant advance in establishing 2D
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ferromagnetic atomic layers as a promising platform for innovative
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vdW-based spintronic devices.},
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}
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@Article{Zhang_npjComputMater_2024_v10_p293,
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author = {Duo Zhang and Xinzijian Liu and Xiangyu Zhang and Chengqian Zhang and
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Chun Cai and Hangrui Bi and Yiming Du and Xuejian Qin and Anyang Peng
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and Jiameng Huang and Bowen Li and Yifan Shan and Jinzhe Zeng and
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Yuzhi Zhang and Siyuan Liu and Yifan Li and Junhan Chang and Xinyan
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Wang and Shuo Zhou and Jianchuan Liu and Xiaoshan Luo and Zhenyu Wang
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and Wanrun Jiang and Jing Wu and Yudi Yang and Jiyuan Yang and Manyi
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Yang and Fu-Qiang Gong and Linshuang Zhang and Mengchao Shi and Fu-Zhi
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Dai and Darrin M. York and Shi Liu and Tong Zhu and Zhicheng Zhong and
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Jian Lv and Jun Cheng and Weile Jia and Mohan Chen and Guolin Ke and
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Weinan E and Linfeng Zhang and Han Wang},
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title = {{DPA-2: a large atomic model as a multi-task learner}},
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journal = {npj Comput. Mater},
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year = 2024,
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volume = 10,
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number = 1,
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pages = 293,
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doi = {10.1038/s41524-024-01493-2},
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}
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@Article{Sun_NanoLett_2024_v24_p16283,
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author = {Dongdong Sun and Xudong Zhu and Shaochuan Chen and Haotian Fang and
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Guixu Zhu and Gongpeng Lan and Lixin He and Yuanyuan Shi},
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title = {{Uniformity, Linearity, and Symmetry Enhancement in TiOx/MoS2-xOx Based
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Analog RRAM via S-Vacancy Confined Nanofilament}},
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journal = {Nano Lett.},
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year = 2024,
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volume = 24,
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number = 51,
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pages = {16283--16292},
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doi = {10.1021/acs.nanolett.4c04434},
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abstract = {Due to the stochastic formation of conductive filaments (CFs), analog
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resistive random-access memory (RRAM) struggles to simultaneously
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achieve low variability, high linearity, and symmetry in conductance
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tuning, thus complicating on-chip training and limiting versatility of
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RRAM based computing-in-memory (CIM) chips. In this study, we present
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a simple and effective approach using monolayer (ML) MoS2 as
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interlayer to control the CFs formation in TiOx switching layer. The
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limited S-vacancies (Sv) in MoS2-xOx interlayer can further confine
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the position, size, and quantity of CFs, resulting in a highly uniform
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and symmetrical switching behavior. The set and reset voltages (Vset
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and Vreset) in TiOx/MoS2-xOx based RRAM are symmetric, with cycle-to-
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cycle variations of 1.28{\%} and 1.7{\%}, respectively. Moreover, high
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conductance tuning linearity and 64-level switching capabilities are
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achieved, which facilitate high accuracy (93.02{\%}) on-chip training.
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This method mitigates the device nonidealities of analog RRAM through
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Sv confined CFs, accelerating the development of RRAM based CIM chips.},
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}
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@Article{Zhang_PhysRevB_2024_v110_p224419,
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author = {Tinghai Zhang and Yantao Cao and Bo Zhang and Hanjie Guo and Liang
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Qiao and Fashen Li and Zhiwei Li},

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