Recently, giant intrinsic anomalous Hall effect(AHE) has been observed in the materials with kagome lattice.Here, we systematically investigate the influence of high pressure on the AHE in the ferromagnet LiMn_(6)Sn_(...Recently, giant intrinsic anomalous Hall effect(AHE) has been observed in the materials with kagome lattice.Here, we systematically investigate the influence of high pressure on the AHE in the ferromagnet LiMn_(6)Sn_(6) with clean Mn kagome lattice. Our in situ high-pressure Raman spectroscopy indicates that the crystal structure of LiMn_(6)Sn_(6) maintains a hexagonal phase under high pressures up to 8.51 GPa. The anomalous Hall conductivity(AHC) σ_(xy)^(A) remains around 150 Ω^(-1)·cm^(-1), dominated by the intrinsic mechanism. Combined with theoretical calculations, our results indicate that the stable AHE under pressure in Li Mn_(6)Sn_(6) originates from the robust electronic and magnetic structure.展开更多
We investigate the electronic properties of stableβ-UH3 under high pressure up to 75 GPa within the first-principles DFT+U formalism with pressure-dependent U in a self-consistent calculation,and we find an electroni...We investigate the electronic properties of stableβ-UH3 under high pressure up to 75 GPa within the first-principles DFT+U formalism with pressure-dependent U in a self-consistent calculation,and we find an electronic structure transition at about 20 GPa due to the quantum process of localization and itinerancy for partially filled uranium 5f electrons.The electronic structure transition is examined from four perspectives:magnetization,band structure,density of states,and 5f electron energy.On the basis of the density of states of 5f electrons,we propose an order parameter,namely,the 5f electron energy,to quantify the electronic structure transition under pressure.Analogously to the isostructural transition in 3d systems,β-UH3 retains its magnetic order after the electronic structure transition;however,this is not accompanied by volume collapse at the transition point.Our calculation is helpful for understanding the electronic properties ofβ-UH3 under high pressure.展开更多
Pressure is an effective and clean way to modify the electronic structures of materials,cause structural phase transitions and even induce the emergence of superconductivity.Here,we predicted several new phases of the...Pressure is an effective and clean way to modify the electronic structures of materials,cause structural phase transitions and even induce the emergence of superconductivity.Here,we predicted several new phases of the Zr XY family at high pressures using the crystal structures search method together with first-principle calculations.In particular,the Zr Ge S compound undergoes an isosymmetric phase transition from P4/nmm-I to P4/nmm-II at approximately 82 GPa.Electronic band structures show that all the high-pressure phases are metallic.Among these new structures,P4/nmm-II Zr Ge S and P4/mmm Zr Ge Se can be quenched to ambient pressure with superconducting critical temperatures of approximately 8.1 K and 8.0 K,respectively.Our study provides a way to tune the structure,electronic properties,and superconducting behavior of topological materials through pressure.展开更多
In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family(NbP, NbAs, TaP, and TaAs). Our calculation resu...In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family(NbP, NbAs, TaP, and TaAs). Our calculation results show that NbAs and TaAs have similar phase diagrams, the same structural phase transition sequence I4_1 md→P6 m2→P2_1/c→Pm3 m, and slightly different transition pressures. The phase transition sequence of NbP and TaP differs somewhat from that of NbAs and TaAs, in which new structures emerge, such as the Cmcm structure in NbP and the Pmmn structure in TaP. Interestingly, we found that in the electronic structure of the high-pressure phase P6 m2-NbAs, there are coexistingWeyl points and triple degenerate points, similar to those found in high-pressure P6 m2-TaAs.展开更多
The search for high energy density materials(HEDMs)in polymeric nitrogen compounds has gained considerable attention.Previous theoretical predictions and experiments have revealed that metal ions can be used to stabil...The search for high energy density materials(HEDMs)in polymeric nitrogen compounds has gained considerable attention.Previous theoretical predictions and experiments have revealed that metal ions can be used to stabilize the pentazolate(N-5)anion.In this work,by employing a machine learning-accelerated crystal structure searching method and first-principles calculations,we found that the new pentazolate salts,CaN(10)and BaN(10),are energetically favorable at high pressures.Phonon dispersion calculations reveal that they are quenchable at ambient pressure.Ab initio molecular dynamics simulations verify their dynamic stability at finite temperature.Bader charge and electron localization function illustrates that alkaline earth atoms serve as electron donors,contributing to the stability of N5 rings.Bonding calculations reveal covalent bonds between nitrogen atoms and weak interactions between N5 rings.Similar to other pentazolate salts,these polymeric nitrides have high energy densities of approximately 2.35 kJ/g for CaN(10)and 1.32 kJ/g for BaN(10).The predictions of CaN(10)and BaN(10)structures indicate that these salts are potential candidates for green nitrogen-rich HEDMs.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 52272265)the National Key R&D Program of China (Grant Nos. 2023YFA1607400 and 2018YFA0704300)+4 种基金the support from the National Natural Science Foundation of China (Grant Nos. 52271016 and 52188101)the support from Analytical Instrumentation Center (# SPST-AIC10112914), SPST, Shanghai Tech Universitythe European Research Council (ERC Advanced Grant No. 742068 ‘TOPMAT’)the DFG through SFB 1143 (Project ID 247310070)the Würzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter ct.qmat (EXC2147,Project ID 390858490)。
文摘Recently, giant intrinsic anomalous Hall effect(AHE) has been observed in the materials with kagome lattice.Here, we systematically investigate the influence of high pressure on the AHE in the ferromagnet LiMn_(6)Sn_(6) with clean Mn kagome lattice. Our in situ high-pressure Raman spectroscopy indicates that the crystal structure of LiMn_(6)Sn_(6) maintains a hexagonal phase under high pressures up to 8.51 GPa. The anomalous Hall conductivity(AHC) σ_(xy)^(A) remains around 150 Ω^(-1)·cm^(-1), dominated by the intrinsic mechanism. Combined with theoretical calculations, our results indicate that the stable AHE under pressure in Li Mn_(6)Sn_(6) originates from the robust electronic and magnetic structure.
基金We acknowledge support from the National Key Research and Development Program of China under Grant No.2021YFB3501503from the National Natural Science Foundation of China under Grant Nos.12004048 and U1930401.
文摘We investigate the electronic properties of stableβ-UH3 under high pressure up to 75 GPa within the first-principles DFT+U formalism with pressure-dependent U in a self-consistent calculation,and we find an electronic structure transition at about 20 GPa due to the quantum process of localization and itinerancy for partially filled uranium 5f electrons.The electronic structure transition is examined from four perspectives:magnetization,band structure,density of states,and 5f electron energy.On the basis of the density of states of 5f electrons,we propose an order parameter,namely,the 5f electron energy,to quantify the electronic structure transition under pressure.Analogously to the isostructural transition in 3d systems,β-UH3 retains its magnetic order after the electronic structure transition;however,this is not accompanied by volume collapse at the transition point.Our calculation is helpful for understanding the electronic properties ofβ-UH3 under high pressure.
基金the financial support from the National Natural Science Foundation of China(Grant Nos.12125404,11974162,and 11834006)the Fundamental Research Funds for the Central Universities,China。
文摘Pressure is an effective and clean way to modify the electronic structures of materials,cause structural phase transitions and even induce the emergence of superconductivity.Here,we predicted several new phases of the Zr XY family at high pressures using the crystal structures search method together with first-principle calculations.In particular,the Zr Ge S compound undergoes an isosymmetric phase transition from P4/nmm-I to P4/nmm-II at approximately 82 GPa.Electronic band structures show that all the high-pressure phases are metallic.Among these new structures,P4/nmm-II Zr Ge S and P4/mmm Zr Ge Se can be quenched to ambient pressure with superconducting critical temperatures of approximately 8.1 K and 8.0 K,respectively.Our study provides a way to tune the structure,electronic properties,and superconducting behavior of topological materials through pressure.
基金supported by the National Key R&D Program of China(Grant No.2016YFA0300404)the National Key Projects for Basic Research in China(Grant No.2015CB921202)+4 种基金the National Natural Science Foundation of China(Grant Nos.11574133,and 51372112)the Natural Science Foundation Jiangsu Province(Grant No.BK20150012)the Science Challenge Project(Grant No.TZ2016001)the Fundamental Research Funds for the Central UniversitiesSpecial Program for Applied Research on Super Computation of the National Natural Science FoundationGuangdong Joint Fund
文摘In this study, we used the crystal structure search method and first-principles calculations to systematically explore the highpressure phase diagrams of the TaAs family(NbP, NbAs, TaP, and TaAs). Our calculation results show that NbAs and TaAs have similar phase diagrams, the same structural phase transition sequence I4_1 md→P6 m2→P2_1/c→Pm3 m, and slightly different transition pressures. The phase transition sequence of NbP and TaP differs somewhat from that of NbAs and TaAs, in which new structures emerge, such as the Cmcm structure in NbP and the Pmmn structure in TaP. Interestingly, we found that in the electronic structure of the high-pressure phase P6 m2-NbAs, there are coexistingWeyl points and triple degenerate points, similar to those found in high-pressure P6 m2-TaAs.
基金financial support from the National Key R&D Program of China(Grant No.2016YFA0300404)the National Natural Science Foundation of China(Grant Nos.11974162,and 11834006)+1 种基金the Fundamental Research Funds for the Central Universitiesfinancial support from the Project funded by China Postdoctoral Science Foundation(Grant No.2019M651767)。
文摘The search for high energy density materials(HEDMs)in polymeric nitrogen compounds has gained considerable attention.Previous theoretical predictions and experiments have revealed that metal ions can be used to stabilize the pentazolate(N-5)anion.In this work,by employing a machine learning-accelerated crystal structure searching method and first-principles calculations,we found that the new pentazolate salts,CaN(10)and BaN(10),are energetically favorable at high pressures.Phonon dispersion calculations reveal that they are quenchable at ambient pressure.Ab initio molecular dynamics simulations verify their dynamic stability at finite temperature.Bader charge and electron localization function illustrates that alkaline earth atoms serve as electron donors,contributing to the stability of N5 rings.Bonding calculations reveal covalent bonds between nitrogen atoms and weak interactions between N5 rings.Similar to other pentazolate salts,these polymeric nitrides have high energy densities of approximately 2.35 kJ/g for CaN(10)and 1.32 kJ/g for BaN(10).The predictions of CaN(10)and BaN(10)structures indicate that these salts are potential candidates for green nitrogen-rich HEDMs.