BACKGROUND: The survivors of cardiac arrest experienced vary extent of hypoxic ischemic brain injury causing mortality and long-term neurologic disability. However, there is still a need to develop robust and reliable prognostic models that can accurately predict these outcomes. OBJECTIVES: To establish reliable models for predicting 90-day neurological function and mortality in adult ICU patients recovering from cardiac arrest. METHODS: We enrolled patients who had recovered from cardiac arrest at Binhaiwan Central Hospital of Dongguan, from January 2018 to July 2021. The study's primary outcome was 90-day neurological function, assessed and divided into two categories using the Cerebral Performance Category (CPC) scale: either good (CPC 1-2) or poor (CPC 3-5). The secondary outcome was 90-day mortality. We analyzed the relationships between risk factors and outcomes individually. A total of four models were developed: two multivariable logistic regression models (models 1 and 2) for predicting neurological function, and two Cox regression models (models 3 and 4) for predicting mortality. Models 2 and 4 included new neurological biomarkers as predictor variables, while models 1 and 3 excluded. We evaluated calibration, discrimination, clinical utility, and relative performance to establish superiority between the models. RESULTS: Model 1 incorporates variables such as gender, site of cardiopulmonary resuscitation (CPR), total CPR time, and acute physiology and chronic health evaluation II (APACHE II) score, while model 2 includes gender, site of CPR, APACHE II score, and serum level of ubiquitin carboxy-terminal hydrolase L1 (UCH-L1). Model 2 outperforms model 1, showcasing a superior area under the receiver operating characteristic curve (AUC) of 0.97 compared to 0.83. Additionally, model 2 exhibits improved accuracy, sensitivity, and specificity. The decision curve analysis confirms the net benefit of model 2. Similarly, models 3 and 4 are designed to predict 90-day mortality. Model 3 incorporates the variables such as site of CPR, total CPR time, and APACHE II score, while model 4 includes APACHE II score, total CPR time, and serum level of UCH-L1. Model 4 outperforms model 3, showcasing an AUC of 0.926 and a C-index of 0.830. The clinical decision curve analysis also confirms the net benefit of model 4. CONCLUSIONS: By integrating new neurological biomarkers, we have successfully developed enhanced models that can predict 90-day neurological function and mortality outcomes more accurately.
Cardiopulmonary Resuscitation , Heart Arrest , Out-of-Hospital Cardiac Arrest , Adult , Humans , Prognosis , APACHE , Biomarkers , Risk Factors
When spin-orbit coupling (SOC) is absent, all proposed half-metals with twofold degenerate nodal points at the K (or K') point in 2D materials are classified as "Dirac half-metals" owing to the way graphene is utilized in the earliest studies. Actually, each band crossing point at the K or K' point is described by a 2D Weyl Hamiltonian with definite chirality; hence, it should be a Weyl point. To the best of its knowledge, there have not yet been any reports of a genuine (i.e., fourfold degenerate) 2D Dirac point half-metal. In this work, using first-principles calculations, it proposes for the first time that the 2D d0 -type ferromagnet Mg4 N4 is a genuine 2D Dirac half-metal candidate with a fourfold degenerate Dirac point at the S high-symmetry point, intrinsic magnetism, a high Curie temperature, 100% spin polarization, topology robust under the SOC and uniaxial and biaxial strains, and spin-polarized edge states. This work can serve as a starting point for future predictions of intrinsically magnetic materials with genuine 2D Dirac points, which will aid the frontier of topo-spintronics research in 2D systems.
Two-dimensional ferromagnetic (FM) half-metals are promising candidates for advanced spintronic devices with small size and high capacity. Motivated by a recent report on controlling the synthesis of FM Cr3Te4 nanosheets, herein, to explore their potential application in spintronics, we designed spintronic devices based on Cr3X4 (X = Se, Te) monolayers and investigated their spin transport properties. We found that the Cr3Te4 monolayer based device shows spin filtering and a dual-spin diode effect when applying a bias voltage, while the Cr3Se4 monolayer is an excellent platform to realize a spin valve. These different transport properties are primarily ascribed to the semiconducting spin channel, which is close to and away from the Fermi level in Cr3Te4 and Cr3Se4 monolayers, respectively. Interestingly, the current in the Cr3Se4 monolayer based device also displays a negative differential resistance effect (NDRE) and a high magnetoresistance ratio (up to 2 × 103). Moreover, we found a thermally induced spin filtering effect and a NDRE at the Cr3Se4 junction under a temperature gradient instead of a bias voltage. These theoretical findings highlight the potential of Cr3X4 (X = Se, Te) monolayers in spintronic applications and put forward realistic materials to realize nanoscale spintronic devices.
Topological phononic states with nodal lines not only have updated our knowledge of the phases of matter in a fundamental way, but also have become a major frontier research direction in condensed matter physics. From a mathematical perspective, nodal line phonons can be divided into open and closed types. The present attempt is a report on the coexistence of such open and closed nodal line phonons in two realistic solids, CoAsS and Na2CuP, based on first-principles calculations. Furthermore, it is shown that the closed and the open nodal line states in CoAsS and Na2CuP have touching points and can form a complex nodal structure phonon in a momentum space. Due to the topologically non-trivial behavior of the complex nodal structure in both phonons, evident phononic surface states occur in the projected surfaces of both materials. In this way, these states, arising from the projected crossing points, can benefit experimental detection in follow-up studies. It has been stated that the open and closed nodal line states are formed by the crossings of two phonon branches and, hence, these two types of nodal line phonons are coupled with each other. The results obtained here could be considered as a breakthrough in clearly demonstrating the coexistence of the open and closed nodal line states in phonons and, for this reason, may inspire researchers seeking materials with such topological states in other bosons, such as photons.
The topological interpretation of phonons provides a new platform for new concepts in phonon physics. While reports on topological electronic excitations are plenty, the number of reports on phonons is extremely limited. In this paper, we present some realistic materials as examples and demonstrate the appearance of ideal nodal-net, nodal-chain, and nodal-cage phonons in these materials based on first-principle calculations; Pna21 LiAlSe2 has a nodal-net phonon, which is composed of two nodal-chain phonons along the U-R and U-Z directions; Pnma NaMgH3 has a nodal-chain phonon in the extended Brillouin zone (BZ), which comprises two Weyl nodal-ring phonons in the kx-kz and kx-ky planes. Moreover, P42/ncm AuBr has a nodal-cage phonon, which is composed of nodal-line phonons in the kz = 0, kz = π, kx = 0, and ky = 0 planes. Because the presented phonon bands and phonon surface states in these materials are quite clean, they can be easily detected in experiments. Our research results provide an ideal platform for realising complex geometric shapes (formed by nodal lines) in the momentum space of phonons.
Two-dimensional transition metals borides TixBxhave excellent magnetic and electronic properties and great potential in metal-ion batteries and energy storage. The thermal management is important for the safety and stability in these applications. We investigated the lattice dynamical and thermal transport properties of bulk-TiB2and its two-dimensional (2D) counterparts based on density functional theory combined with solving phonon Boltzmann transport equation. The Poisson's ratio of bulk-TiB2is positive while it changes to negative for monolayer TiB2. We found that dimension reduction can cause the room-temperature in-plane lattice thermal conductivity decrease, which is opposite the trend of MoS2, MoSe2, WSe2and SnSe. Additionally, the room temperature thermal conductivity of mono-TiB2is only one sixth of that for bulk-TiB2. It is attributed to the higher Debye temperature and stronger bonding stiffness in bulk-TiB2. The bulk-TiB2has higher phonon group velocity and weaker anharmonic effect comparing with its 2D counterparts. On the other hand, the room temperature lattice thermal conductivity of mono-Ti2B2is two times higher than that of mono-TiB2, which is due to three-phonon selection rule caused by the horizontal mirror symmetry.
A heavy element is a special character for high thermoelectric performance since it generally guarantees a low lattice thermal conductivity. Here, we unexpectedly found a promising thermoelectric performance in a two-dimensional semiconducting monolayer consisting of a light boron element. Using first-principles combined with the Boltzmann transport theory, we have shown that in contrast to graphene or black phosphorus, the boron monolayer has a low lattice thermal conductivity arising from its complex crystal of hexagonal vacancies. The conduction band with an intrinsic camelback shape leads to the high DOS and a high n-type Seebeck coefficient, while the highly degenerate valence band along with the small hole effective mass contributes to the high p-type power factor. As a result, we obtained the p-type thermoelectric figure of merit up to 0.96 at 300 K, indicating that the boron monolayer is a promising p-type thermoelectric material.
We report a configuration strategy for improving the thermoelectric (TE) performance of two-dimensional transition metal dichalcogenide WS2 based on the experimentally prepared WS2/WSe2 lateral superlattice (LS) crystal. On the basis of density function theory combined with a Boltzmann transport equation, we show that the TE figure of merit zT of monolayer WS2 is remarkably enhanced when forming into a WS2/WSe2 LS crystal. This is primarily ascribed to the almost halved lattice thermal conductivity due to the enhanced anharmonic processes. Electronic transport properties parallel (xx) and perpendicular (yy) to the superlattice period are highly symmetric for both p- and n-doped LS owing to the nearly isotropic lifetime of charger carriers. The spin-orbital effect causes a significant split of conduction band and leads to three-fold degenerate sub-bands and high density of states (DOS), which offers opportunity to obtain a high n-type Seebeck coefficient (S). Interestingly, the separated degenerate sub-bands and upper conduction band in monolayer WS2 form a remarkable stair-like DOS, yielding a higher S. The hole carriers with much higher mobility than electrons reveal the high p-type power factor, and the potential to be good p-type TE materials with optimal zT exceeds 1 at 400 K in WS2/WSe2 LS.
Transcription factor EB (TFEB)-based gene therapy is a promising therapeutic strategy in treating neurodegenerative diseases by promoting autophagy/lysosome-mediated degradation and clearance of misfolded proteins that contribute to the pathogenesis of these diseases. However, recent findings have shown that TFEB has proinflammatory properties, raising the safety concerns about its clinical application. To investigate whether TFEB induces significant inflammatory responses in the brain, male C57BL/6 mice were injected with phosphate-buffered saline (PBS), adeno-associated virus serotype 8 (AAV8) vectors overexpressing mouse TFEB (pAAV8-CMV-mTFEB), or AAV8 vectors expressing green fluorescent proteins (GFPs) in the barrel cortex. The brain tissue samples were collected at 2 months after injection. Western blotting and immunofluorescence staining showed that mTFEB protein levels were significantly increased in the brain tissue samples of mice injected with mTFEB-overexpressing vectors compared with those injected with PBS or GFP-overexpressing vectors. pAAV8-CMV-mTFEB injection resulted in significant elevations in the mRNA and protein levels of lysosomal biogenesis indicators in the brain tissue samples. No significant changes were observed in the expressions of GFAP, Iba1, and proinflammation mediators in the pAAV8-CMV-mTFEB-injected brain compared with those in the control groups. Collectively, our results suggest that AAV8 successfully mediates mTFEB overexpression in the mouse brain without inducing apparent local inflammation, supporting the safety of TFEB-based gene therapy in treating neurodegenerative diseases.
To date, ideal topological nodal line semimetal (TNLS) candidates in high dynamically stable and high thermally stable two-dimensional (2D) materials are still extremely scarce. Herein, by performing first-principles calculations, on the one hand, we found that three-dimensional Nb3GeTe6 bulk possesses a single closed TNL in the kx = 0 plane and a fourfold TNL in the S-R direction without considering spin-orbit coupling (SOC). Under the SOC effect, a new topological signature, i.e., hourglass-like Dirac nodal line, occurs in Nb3GeTe6 bulk. On the other hand, we found that the 2D Nb3GeTe6 monolayer features a doubly degenerate TNL along surface X-S paths. Importantly, this monolayer enjoys the following advantages: (i) it has high thermal stability at room temperature and above; (ii) its TNL is nearly flat in energy and is very close to the Fermi level (EF), which provides a fantastic maximum value platform of the thermoelectric power factor around the EF; and (iii) no extraneous bands are close to the TNL, near the Fermi level. Moreover, we explore the entanglement between the topological states and thermolectric properties for the 2D Nb3GeTe6 monolayer. Our work not only reports the discovery of a novel TNL material, but also builds the link between the TNL and thermoelectric properties.
Bipolar magnetic semiconductors (BMSs) are a new member of spintornic materials. In BMSs, one can obtain 100% spin-polarized currents by means of the gate voltage. However, most of previous studies focused on their applications in spintronics instead of spin caloritronics. Herein, we show that BMS is an intrinsic model for spin Seebeck effect (SSE). Without any gate voltage and electric field, currents with opposite spin orientation are generated and flow in opposite directions with almost equal magnitude when simply applying a temperature bias. This is also due to the special electronic structure of BMS where the conduction and valence bands near the Fermi level belong to opposite spin orientation. Based on density function theory and non-equilibrium Green's function methods, we confirm the thermal-induced SSE in BMS using a case of magnetic MoS2 nanotube. The magnitude of spin current in zigzag tube is almost four times higher than that in armchair tube. BMS is promising candidates for spin caloritronic applications.
To date, a handful of topological semimetals (TMs) with multiple types of topological nodal line (TNL) states have been theoretically predicted in novel materials. However, their TNLs are often affected by many factors, such as spin-orbit coupling (SOC) effect, strain, and the extraneous bands near the band crossing points, and therefore, the TNL states cannot be easily verified by experiments. Here, by using first-principles calculations, we report that the Pnma LiBH is a potential TM with twofold and quadruple degenerate topological nodal lines. These TNLs situate very close to the Fermi level, and do not coexist with other extraneous bands. More importantly, the TNLs of this material are very robust to the effect of SOC, uniform strain, and biaxial strain. The nontrivial band structure in LiBH produces drum-head-like surface states in the (001) surface projection. Our result reveals that LiBH material is an excellent candidate to study the multiple kinds of TNLs.
In this work, combining first-principles calculation and the phonon Boltzmann transport equation, we explored the diffusive thermal conductivity of diamond-like bi-layer graphene. The converged iterative solution provides high room temperature thermal conductivity of 2034 W mK-1, significantly higher than other 2D materials. More interesting, the thermal conductivity calculated by relaxation time approximation is about 33% underestimated, revealing a remarkable phonon hydrodynamic transport characteristic. Significant strain dependence is reported, for example, under 5% tensile strain, room temperature thermal conductivity (1081 W mK-1) of only about 50% of the strain-free sample, and under 20% strain, it reduces dramatically to only about 11% of the intrinsic one (226 W mK-1). Unexpectedly, in addition to the remarkable reduction in the absolute value of thermal conductivity, tensile strain can impact the hydrodynamic significance. For example, under 5% strain, the underestimation of relaxation time approximation in thermal conductivity is reduced to 20%. Furthermore, using a non-equilibrium Green's function calculation, high ballistic thermal conductance (2.95 GW m-2 K-1) is demonstrated, and the mean free path is predicted to be 700 nm at room temperature. The importance of the knowledge of phonon transport in diamond-like bi-layer graphene goes beyond fundamental physics owing to its relevance to thermal management applications due to the super-high thermal conduction.
The band topology in condensed matter has attracted widespread attention in recent years. Due to the band inversion, topological nodal line semimetals (TNLSs) have band crossing points (BCPs) around the Fermi level, forming a nodal line. In this work, by means of first-principles, we observe that the synthesized NaAlGe intermetallic compound with anti-PbFCl type structure is a TNLS with four NLs in the k z = 0 and k z = π planes. All these NLs in NaAlGe exist around the Fermi level, and what is more, these NLs do not overlap with other bands. The exotic drum-head-like surface states can be clearly observed, and therefore, the surface characteristics of NaAlGe may more easily be detected by experiments. Biaxial strain has been explored for this system, and our results show that rich TNL states can be induced. Furthermore, the spin-orbit coupling effect has little effect on the band structure of NaAlGe. It is hoped that this unique band structure can soon be examined by experimental work and that its novel topological elements can be fully explored for electronic devices.
Recent decades have seen tremendous progress in quantitative understanding of phonon transport, which is critical for the thermal management of various functional devices and the proper optimization of thermoelectric materials. In this work, using a first-principles based calculation combined with the non-equilibrium Green's function and a phonon Boltzmann transport equation, we provide a systematic study of the phonon stability and phonon transport of a monolayer boron sheet with a honeycomb, graphene-like structure (graphene-like borophene) in both ballistic and diffusive regimes. For free-standing graphene-like borophene, phonon instabilities occur near the centre of the Brillouin zone, implying elastic instability. Investigation of the electronic structures shows that the phonon instability is due to the deficiency of electrons. Our first-principles results show that with net charge doping and in-plane tensile strain, graphene-like borophene becomes thermodynamically stable in ideal planar nature, because the bonding characteristic is modified. At room temperature, the ballistic thermal conductance of graphene-like borophene (7.14 nWK-1 nm-2) is higher than that of graphene (4.1 nWK-1 nm-2), due to high phonon transmission. However, its diffusive thermal conductivity is two orders of magnitude lower than graphene, because the phonon relaxation time is dramatically reduced compared with its carbon counterpart. Although the phonon group velocity and phonon anharmonicity are comparable with those of graphene, the suppressed phonon space results in dramatically strong phonon-phonon scattering. These thermal transport characteristics in both ballistic and diffusive regimes are of fundamental and technological relevance and provide guidance for applications of boron-based nanomaterials in which thermal conduction is the major concern.
Very recently, searching for new topological nodal line semimetals (TNLSs) and drum-head-like (DHL) surface states has become a hot topic in the field of physical chemistry of materials. Via first principles, in this study, a synthesized CsCl type binary alloy, TiOs, was predicted to be a TNLS with three topological nodal lines (TNLs) centered at the X point in the kx/y/z = π plane, and these TNLs, which are protected by mirror, time reversal (T) and spatial inversion (P) symmetries, are perpendicular to one another. The exotic drum-head-like (DHL) surface states can be clearly observed inside and outside the crossing points (CPs) in the bulk system. The CPs, TNLs, and DHL surface states of TiOs are very robust under the influences of uniform strain, electron doping, and hole doping. Spin-orbit coupling (SOC)-induced gaps can be found in this TiOs system when the SOC is taken into consideration. When the SOC is involved, surface Dirac cones can be found in this system, indicating that the topological properties are still maintained. Similar to TiOs, ZrOs and HfOs alloys are TNLSs under the Perdew-Burke-Ernzerhof method. The CPs and the TNLs in both alloys disappear, however, under the Heyd-Scuseria-Ernzerhof method. It is hoped that the DHL surface property in TiOs can be detected by surface sensitive probes in the near future.
In the past three years, Dirac half-metals (DHMs) have attracted considerable attention and become a high-profile topic in spintronics becuase of their excellent physical properties such as 100% spin polarization and massless Dirac fermions. Two-dimensional DHMs proposed recently have not yet been experimentally synthesized and thus remain theoretical. As a result, their characteristics cannot be experimentally confirmed. In addition, many theoretically predicted Dirac materials have only a single cone, resulting in a nonlinear electromagnetic response with insufficient intensity and inadequate transport carrier efficiency near the Fermi level. Therefore, after several attempts, we have focused on a novel class of DHMs with multiple Dirac crossings to address the above limitations. In particular, we direct our attention to three-dimensional bulk materials. In this study, the discovery via first principles of an experimentally synthesized DHM LaNiO3 with many Dirac cones and complete spin polarization near the Fermi level is reported. It is also shown that the crystal structures of these materials are strongly correlated with their physical properties. The results indicate that many rhombohedral materials with the general formula LnNiO3 (Ln = La, Ce, Nd, Pm, Gd, Tb, Dy, Ho, Er, Lu) in the space group R 3 c are potential DHMs with multiple Dirac cones.
A remarkable recent advancement has been the successful synthesis of two-dimensional boron monolayers on metal substrates. However, although up to 16 possible bulk allotropes of boron have been reported, none of them possess van der Waals (vdW) layered structures. In this work, starting from the experimentally synthesized monolayer boron sheet (ß12 borophene), we explored the possibility for forming vdW layered bulk boron. We found that two ß12 borophene sheets cannot form a stable vdW bilayer structure, as covalent-like B-B bonds are formed between them because of the peculiar bonding. Interestingly, when the covalently bonded bilayer borophene sheets are stacked on top of each other, three-dimensional (3D) layered structures are constructed via vdW interlayer interactions, rather than covalent. The 3D vdW layered structures were found to be dynamically stable. The interlayer binding energy is about 20 meV/Å2, which is close to the weakly bound graphene layers in graphite (â¼16 meV/Å2). Furthermore, the density functional theory predicted electronic band structure testifies that these vdW bulk boron crystals can behave as good conductors. The insights obtained from this work suggest an opportunity to discover new vdW layered structures of bulk boron, which is expected to be crucial to numerous applications ranging from microelectronic devices to energy storage devices.
The search for topological semimetals is mainly focused on heavy-element compounds by following the footsteps of previous research on topological insulators, with less attention on light-element materials. However, the negligible spin orbit coupling with light elements may turn out to be beneficial for realizing topological band features. Here, using first-principles calculations, we propose a new two-dimensional light-element material-the honeycomb borophene oxide (h-B2O), which has nontrivial topological properties. The proposed structure is based on the recently synthesized honeycomb borophene on an Al (111) substrate [W. Li, L. Kong, C. Chen, J. Gou, S. Sheng, W. Zhang, H. Li, L. Chen, P. Cheng and K. Wu, Sci. Bull., 2018, 63, 282-286]. The h-B2O monolayer is completely flat, unlike the oxides of graphene or silicene. We systematically investigate the structural properties of h-B2O, and find that it has very good stability and exhibits significant mechanical anisotropy. Interestingly, the electronic band structure of h-B2O hosts a nodal loop centered around the Y point in the Brillouin zone, protected by the mirror symmetry. Furthermore, under moderate lattice strain, the single nodal loop can be transformed into two loops, each penetrating through the Brillouin zone. The loops before and after the transition are characterized by different [Doublestruck Z] × [Doublestruck Z] topological indices. Our work not only predicts a new two-dimensional material with interesting physical properties, but also offers an alternative approach to search for new topological phases in 2D light-element systems.
Motivated by the experimental synthesis of two-dimensional MSe2 (M = Zr, Hf) thin films, we set out to investigate the electronic, thermal, and thermoelectric transport properties of 1T-phase MSe2 (M = Zr, Hf) bilayers on the basis of first-principles calculations and Boltzmann transport theory. Both bilayer ZrSe2 and HfSe2 are indirect band gap semiconductors possessing degenerate conduction bands and stair-like-shaped DOS, which provide a high n-doped power factor. In combination with the low lattice thermal conductivity that originated from the low phonon frequency of acoustic modes and the coupling of acoustic modes with optical modes, the maximum figure of merits ZT at room temperature for n-type doping are predicted as 1.84 and 3.83 for ZrSe2 and HfSe2 bilayers, respectively. Our results suggest that bilayer conformation of ZrSe2 and HfSe2 are promising thermoelectric materials with superior performance to their bulk counterparts.
