The first-principles calculations based on density functional theory are used to obtain structural,mechanical,and electronic properties of Zr-Te compounds.The optimized structural parameters are consistent with the av...The first-principles calculations based on density functional theory are used to obtain structural,mechanical,and electronic properties of Zr-Te compounds.The optimized structural parameters are consistent with the available experimental data.The calculated mechanical properties and formation energy show that the Zr-Te compounds are all mechanically and thermodynamically stable.The bulk modulus B,shear modulus G,Young’s modulus E,Debye temperatureΘD,and sound velocity vm are listed,which are positively correlated with the increasing of atomic fraction of Zr.The behaviors of density of states of Zr-Te compounds are obtained.Furthermore,the electronic properties are discussed to clarify the bonding characteristics of compounds.The electronic characteristics demonstrate that the Zr-Te systems with different phases are both covalent and metallic.展开更多
The recent discovery of hidden spin polarization emerging in layered materials of specific nonmagnetic crystal is a fascinating phenomenon, though hardly explored yet. Here, we have studied hidden spin tex- tures in l...The recent discovery of hidden spin polarization emerging in layered materials of specific nonmagnetic crystal is a fascinating phenomenon, though hardly explored yet. Here, we have studied hidden spin tex- tures in layered nonmagnetic 1 T-phase transition-metal dichalcogenides MX2 （M = Zr, Hf; X = S, Se, Te） by using first-principles calculations. Spin-layer locking effect, namely, energy-degenerate opposite spins spatially separated in the top and bottom layer respectively, has been identified. In particular, the hidden spin polarization of 13-band can be easily probed, which is strongly affected by the strength of spin-orbit coupling. The hidden spin polarization of k-band locating at high symmetry M point （conduction band minimum） has a strong anisotropy. In the bilayer, the hidden spin polarization is preserved at the upmost Se layer, while being suppressed if the ZrSe2 layer is taken as the symmetry partner. Our results on hidden spin polarization in 1 T-phase dichalcogenides, verifiable by spin-resolved and angle-resolved photoemis- sion spectroscopy （ARPES）, enrich our understanding of spin physics and provide important clues to search for specific spin polarization in two dimensional materials for spintronic and quantum informa- tion applications.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.11574254)the Key Research Project of Science and Technology Department of Shaanxi Province,China(Grant Nos.2018GY-044 and 2017ZDXM-GY-114)+2 种基金the Innovation Talent Promotion Project of Shaanxi Province,China(Grant No.2019KJXX-034)the Science and Technology Program of Sichuan Province,China(Grant No.2018JY0161)the Fund of the State Key Laboratory of Solidification Processing,Northwestern Polytechnical University,China(Grant No.SKLSP201843).
文摘The first-principles calculations based on density functional theory are used to obtain structural,mechanical,and electronic properties of Zr-Te compounds.The optimized structural parameters are consistent with the available experimental data.The calculated mechanical properties and formation energy show that the Zr-Te compounds are all mechanically and thermodynamically stable.The bulk modulus B,shear modulus G,Young’s modulus E,Debye temperatureΘD,and sound velocity vm are listed,which are positively correlated with the increasing of atomic fraction of Zr.The behaviors of density of states of Zr-Te compounds are obtained.Furthermore,the electronic properties are discussed to clarify the bonding characteristics of compounds.The electronic characteristics demonstrate that the Zr-Te systems with different phases are both covalent and metallic.
基金financially supported by the National Basic Research Program of China (2015CB921001, 2013CBA01600, and 2016YFA0300902)the National Natural Science Foundation of China (61306114)+2 种基金‘‘Strategic Priority Research Program (B)" of Chinese Academy of Sciences (XDB07030100)the National Natural Science Foundation of China Academy of Engineering Physics (U1430117)the Science Challenge Project (TZ2016001)
文摘The recent discovery of hidden spin polarization emerging in layered materials of specific nonmagnetic crystal is a fascinating phenomenon, though hardly explored yet. Here, we have studied hidden spin tex- tures in layered nonmagnetic 1 T-phase transition-metal dichalcogenides MX2 （M = Zr, Hf; X = S, Se, Te） by using first-principles calculations. Spin-layer locking effect, namely, energy-degenerate opposite spins spatially separated in the top and bottom layer respectively, has been identified. In particular, the hidden spin polarization of 13-band can be easily probed, which is strongly affected by the strength of spin-orbit coupling. The hidden spin polarization of k-band locating at high symmetry M point （conduction band minimum） has a strong anisotropy. In the bilayer, the hidden spin polarization is preserved at the upmost Se layer, while being suppressed if the ZrSe2 layer is taken as the symmetry partner. Our results on hidden spin polarization in 1 T-phase dichalcogenides, verifiable by spin-resolved and angle-resolved photoemis- sion spectroscopy （ARPES）, enrich our understanding of spin physics and provide important clues to search for specific spin polarization in two dimensional materials for spintronic and quantum informa- tion applications.
