diff --git a/source/_data/pub.bib b/source/_data/pub.bib index bb822a7..a1a4e31 100644 --- a/source/_data/pub.bib +++ b/source/_data/pub.bib @@ -1,3 +1,192 @@ +@Article{Chen_PhysRevB_2009_v80_p165121, + author = {Mohan Chen and Wei Fang and G.-Z. Sun and G.-C. Guo and Lixin He}, + title = {{Method to construct transferable minimal basis sets forab + initiocalculations}}, + journal = {Phys. Rev. B}, + year = 2009, + volume = 80, + number = 16, + pages = 165121, + doi = {10.1103/PhysRevB.80.165121}, + abstract = {We propose a scheme to construct transferable minimal basis of + localized orbitals for ab initio calculations. We first extract a set + of highly localized Wannier-type orbitals from the reference systems. + For each orbital, we decompose it to a pseudoatomic orbital, augmented + by small local functions centered at its nearest-neighbor atoms. When + applied for a real system, the center of each local function moves + with its associated atoms, without changing its shape and amplitude. + We have done intensive tests of this scheme for + III{\textbackslash}char21{\{}{\}}V and group IV semiconductors and + find the modified orbitals have very good transferability while still + keep the basis size minimal. This work discusses why Wannier and + Wannier-type functions are not transferable as one may expect.}, +} + +@Article{Li_PhysRevB_2023_v107_p35433, + author = {Pengfei Li and Rong Shi and Peize Lin and Xinguo Ren}, + title = {{First-principles calculations of plasmon excitations in graphene, + silicene, and germanene}}, + journal = {Phys. Rev. B}, + year = 2023, + volume = 107, + number = 3, + pages = 35433, + doi = {10.1103/PhysRevB.107.035433}, + abstract = {Plasmon excitations in graphene, silicene and germanene are studied + using linear-response time-dependent density functional theory within + the random phase approximation (RPA). Here, we examine both the + plasmon dispersion behavior and lifetime of extrinsic and intrinsic + plasmons for these three materials. For extrinsic plasmons, we found + that their properties are closely related to Landau damping. In the + region without single-particle excitation (SPE), the plasmon + dispersion shows a {\ensuremath{\sqrt{}}} q behavior and the lifetime + is in{fi}nite at the RPA level, while in the single-particle + excitation region, the plasmon dispersion shows a quasilinear behavior + and the lifetime is {fi}nite. Moreover, for intrinsic plasmons, unlike + graphene, the plasmon dispersion behavior of silicene and germanene + exhibits a two-peak structure, which can be attributed to the complex + and hybridized band structure of these two materials.}, +} + +@Article{Sun_PhysRevB_2023_v108_p75158, + author = {Liang Sun and Yuanbo Li and Mohan Chen}, + title = {{Truncated nonlocal kinetic energy density functionals for simple + metals and silicon}}, + journal = {Phys. Rev. B}, + year = 2023, + volume = 108, + number = 7, + pages = 75158, + doi = {10.1103/PhysRevB.108.075158}, + abstract = {Adopting an accurate kinetic energy density functional (KEDF) to + characterize the noninteracting kinetic energy within the framework of + orbital-free density functional theory (OFDFT) is challenging. We + propose a new form of the non-local KEDF with a real-space truncation + cutoff that satisfies the uniform electron gas limit and design KEDFs + for simple metals and silicon. The new KEDFs are obtained by + minimizing a residual function, which contains the differences in the + total energy and charge density of several representative systems with + respect to the Kohn-Sham DFT results. By systematically testing + different cutoffs of the new KEDFs, we find that the cutoff plays a + crucial role in determining the properties of metallic Al and + semiconductor Si systems. We conclude that the new KEDF with a + sufficiently long cutoff performs even better than some representative + non-local KEDFs in some aspects, which sheds new light on optimizing + the KEDFs in OFDFT to achieve better accuracy.}, +} + +@Article{Bakhsh_BeilsteinJNanotechnol_2024_v15_p310, + author = {Sunila Bakhsh and Muhammad Khalid and Sameen Aslam and Muhammad Sohail + and Muhammad Aamir Iqbal and Mujtaba Ikram and Kareem Morsy}, + title = {{Investigating structural and electronic properties of neutral zinc + clusters: a G0W0 and G0W0{\CYRG}0(1) benchmark}}, + journal = {Beilstein J. Nanotechnol.}, + year = 2024, + volume = 15, + pages = {310--316}, + doi = {10.3762/bjnano.15.28}, + abstract = {The structural and electronic properties of zinc clusters (Znn) for a + size range of n = 2-15 are studied using density functional theory. + The particle swarm optimization algorithm is employed to search the + structure and to determine the ground-state structure of the neutral + Zn clusters. The structural motifs are optimized using the density + functional theory approach to ensure that the structures are fully + relaxed. Results are compared with the literature to validate the + accuracy of the prediction method. The binding energy per cluster is + obtained and compared with the reported literature to study the + stability of these structures. We further assess the electronic + properties, including the ionization potential, using the all-electron + FHI-aims code employing G0W0 calculations, and the G0W0{\CYRG}0(1) + correction for a few smaller clusters, which provides a better + estimation of the ionization potential compared to other methods.}, +} + +@Article{Zhang_AdvMaterDeerfieldBeachFla_2024_pe2411137, + author = {Xiaoqian Zhang and Qiangsheng Lu and Zhen-Xiong Shen and Wei Niu and + Xiangrui Liu and Jiahua Lu and Wenting Lin and Lulu Han and Yakui Weng + and Tianhao Shao and Pengfei Yan and Quan Ren and Huayao Li and Tay- + Rong Chang and David J. Singh and Lixin He and Liang He and Chang Liu + and Guang Bian and Lin Miao and Yongbing Xu}, + title = {{Substantially Enhanced Spin Polarization in Epitaxial CrTe2 Quantum + Films}}, + journal = {Adv. Mater. (Deerfield Beach Fla,)}, + year = 2024, + pages = {e2411137}, + doi = {10.1002/adma.202411137}, + abstract = {2D van der Waals (vdW) magnets, which extend to the monolayer (ML) + limit, are rapidly gaining prominence in logic applications for low- + power electronics. To improve the performance of spintronic devices, + such as vdW magnetic tunnel junctions, a large effective spin + polarization of valence electrons is highly desired. Despite its + considerable significance, direct probe of spin polarization in these + 2D magnets has not been extensively explored. Here, using 2D vdW + ferromagnet of CrTe2 as a prototype, the spin degrees of freedom in + the thin films are directly probed using Mott polarimetry. The + electronic band of 50 ML CrTe2 thin film, spanning the Brillouin zone, + exhibits pronounced spin-splitting with polarization peaking at + 7.9{\%} along the out-of-plane direction. Surprisingly, atomic-layer- + dependent spin-resolved measurements show a significantly enhanced + spin polarization in a 3 ML CrTe2 film, achieving 23.4{\%} + polarization even in the absence of an external magnetic field. The + demonstrated correlation between spin polarization and film thickness + highlights the pivotal influence of perpendicular magnetic anisotropy, + interlayer interactions, and itinerant behavior on these properties, + as corroborated by theoretical analysis. This groundbreaking + experimental verification of intrinsic effective spin polarization in + CrTe2 ultrathin films marks a significant advance in establishing 2D + ferromagnetic atomic layers as a promising platform for innovative + vdW-based spintronic devices.}, +} + +@Article{Zhang_npjComputMater_2024_v10_p293, + author = {Duo Zhang and Xinzijian Liu and Xiangyu Zhang and Chengqian Zhang and + Chun Cai and Hangrui Bi and Yiming Du and Xuejian Qin and Anyang Peng + and Jiameng Huang and Bowen Li and Yifan Shan and Jinzhe Zeng and + Yuzhi Zhang and Siyuan Liu and Yifan Li and Junhan Chang and Xinyan + Wang and Shuo Zhou and Jianchuan Liu and Xiaoshan Luo and Zhenyu Wang + and Wanrun Jiang and Jing Wu and Yudi Yang and Jiyuan Yang and Manyi + Yang and Fu-Qiang Gong and Linshuang Zhang and Mengchao Shi and Fu-Zhi + Dai and Darrin M. York and Shi Liu and Tong Zhu and Zhicheng Zhong and + Jian Lv and Jun Cheng and Weile Jia and Mohan Chen and Guolin Ke and + Weinan E and Linfeng Zhang and Han Wang}, + title = {{DPA-2: a large atomic model as a multi-task learner}}, + journal = {npj Comput. Mater}, + year = 2024, + volume = 10, + number = 1, + pages = 293, + doi = {10.1038/s41524-024-01493-2}, +} + +@Article{Sun_NanoLett_2024_v24_p16283, + author = {Dongdong Sun and Xudong Zhu and Shaochuan Chen and Haotian Fang and + Guixu Zhu and Gongpeng Lan and Lixin He and Yuanyuan Shi}, + title = {{Uniformity, Linearity, and Symmetry Enhancement in TiOx/MoS2-xOx Based + Analog RRAM via S-Vacancy Confined Nanofilament}}, + journal = {Nano Lett.}, + year = 2024, + volume = 24, + number = 51, + pages = {16283--16292}, + doi = {10.1021/acs.nanolett.4c04434}, + abstract = {Due to the stochastic formation of conductive filaments (CFs), analog + resistive random-access memory (RRAM) struggles to simultaneously + achieve low variability, high linearity, and symmetry in conductance + tuning, thus complicating on-chip training and limiting versatility of + RRAM based computing-in-memory (CIM) chips. In this study, we present + a simple and effective approach using monolayer (ML) MoS2 as + interlayer to control the CFs formation in TiOx switching layer. The + limited S-vacancies (Sv) in MoS2-xOx interlayer can further confine + the position, size, and quantity of CFs, resulting in a highly uniform + and symmetrical switching behavior. The set and reset voltages (Vset + and Vreset) in TiOx/MoS2-xOx based RRAM are symmetric, with cycle-to- + cycle variations of 1.28{\%} and 1.7{\%}, respectively. Moreover, high + conductance tuning linearity and 64-level switching capabilities are + achieved, which facilitate high accuracy (93.02{\%}) on-chip training. + This method mitigates the device nonidealities of analog RRAM through + Sv confined CFs, accelerating the development of RRAM based CIM chips.}, +} + @Article{Zhang_PhysRevB_2024_v110_p224419, author = {Tinghai Zhang and Yantao Cao and Bo Zhang and Hanjie Guo and Liang Qiao and Fashen Li and Zhiwei Li},