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Diffusion Magnetic Resonance Imaging with Applications to Cardiac Muscle: Short Review 扩散磁共振成像在心肌中的应用综述
Pub Date : 2020-11-24 DOI: 10.2478/awutp-2020-0007
M. Pop, N. Stefu
Abstract This review describes in brief recent magnetic resonance imaging (MRI) methods for assessing cardiac structure in healthy and pathologic state using diffusion-weighted (DW) and diffusion tensor imaging (DTI) approaches. A background on the theory and MR pulse sequences employed in DW/DT imaging is given, along with the calculation of diffusion tensor (D), apparent diffusion coefficient (ADC) and fractional anisotropy (FA). Parametric maps derived from DW/DT images can quantify microstructure alterations due to fibrotic collagen deposition, along with associated changes in cardiac muscle anisotropy. Representative examples of ADC and FA parametric maps are shown from ex vivo high-resolution DT images of explanted healthy and scarred hearts obtained from pre-clinical investigations. Furthermore, examples of fiber tractography demonstrating DTI-based 3D (three-dimensional) reconstruction of fiber directions within the heart are illustrated using advanced open-source software. Lastly, future developments and potential translation of DW/DT methods into routine clinical evaluation for cardiac MR imaging protocols are highlighted.
摘要本文简要介绍了近年来磁共振成像(MRI)在健康和病理状态下评估心脏结构的方法,包括弥散加权成像(DW)和弥散张量成像(DTI)方法。给出了DW/DT成像的理论背景和MR脉冲序列,以及扩散张量(D)、表观扩散系数(ADC)和分数各向异性(FA)的计算。DW/DT图像的参数化图可以量化因纤维化胶原沉积引起的微结构改变,以及心肌各向异性的相关变化。ADC和FA参数图的代表性例子显示了从临床前研究中获得的外植健康和疤痕心脏的离体高分辨率DT图像。此外,使用先进的开源软件演示了基于dti的心脏纤维束图的3D(三维)重建。最后,强调了DW/DT方法的未来发展和转化为心脏MR成像方案的常规临床评估的潜力。
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引用次数: 0
Electronic and Thermoelectric Properties of Li-Based Half-Heusler Alloys: A DFT Study 锂基半heusler合金的电子和热电性能:DFT研究
Pub Date : 2020-11-05 DOI: 10.2478/awutp-2020-0006
F. Issaad, A. Maafa, H. Rozale, M. Boukli Hacene, A. Bouabça
Abstract In this paper, we have studied the electronic, elastic and thermoelectric properties of the half-Heusler LiCrZ (Z = C, N, Si, and P) materials in Type II phase, in this structure the atomic occupations are X (1/2,1/2,1/2), Y (0,0,0) and Z(1/4,1/4,1/4). The ferromagnetic state of Type II structure was found to be the most stable phase for all studied alloys. After calculating the elastic constants, we found out that the conditions of mechanical stability were verified only for LiCrSi and LiCrP alloys in Type II phase, at both equilibrium a0 and half metallic ahm lattice constants, which indicates that these two compounds can be synthesized experimentally. We should also mention that the half metallic behavior in Type II structure, for LiCrSi and LiCrP compounds, was obtained by straining the equilibrium lattice constants by 2% and 6%, respectively. At ahm, these two systems were identified to be true half metals due to their complete spin polarization and integer value of total magnetic moment. These last ones have reached 3μB per unit cell when Z = Si, and 4μB when Z = P. Using the mean field approximation (MFA), the Curie temperatures of Type II structure were also determined, where the values are estimated to be 456.2 K and 302.8 K, respectively. Finally, the thermoelectric performance has been explored by the classical Boltzmann theory. At low temperatures, the figure of merit has reached 0.73 and 0.93 for LiCrSi and LiCrP, respectively. The considerable ZT values and all calculated physical properties make these two systems promising candidates for thermoelectric applications.
本文研究了半heusler LiCrZ (Z = C, N, Si, P)材料II型相的电子、弹性和热电性能,该结构中原子位置为X (1/2,1/2,1/2), Y(0,0,0)和Z(1/4,1/4,1/4)。II型结构的铁磁态是所有合金中最稳定的相。通过对弹性常数的计算,我们发现只有II型相的LiCrSi和LiCrP合金在平衡a0和半金属ahm晶格常数下的力学稳定性条件得到了验证,这表明这两种化合物是可以通过实验合成的。我们还应该提到,在II型结构中,LiCrSi和LiCrP化合物的半金属行为分别是通过将平衡晶格常数应变2%和6%获得的。在ahm下,由于这两个体系具有完全的自旋极化和总磁矩的整数值,从而确定了这两个体系是真正的半金属。当Z = Si和Z = p时,它们的居里温度分别达到了3μB和4μB。利用平均场近似(MFA)测定了II型结构的居里温度,估计其值分别为456.2 K和302.8 K。最后,用经典玻尔兹曼理论探讨了热电性能。在低温下,LiCrSi和LiCrP的优值分别达到0.73和0.93。可观的ZT值和所有计算的物理性质使这两个系统有希望成为热电应用的候选者。
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引用次数: 0
Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF3, NaFeF3, and RbFeF3 Fluorides: GGA vs GGA+U and TB-mBj Approaches 测定CsFeF3、NaFeF3和RbFeF3氟化物电磁特性的优化配置:GGA vs GGA+U和TB-mBj方法
Pub Date : 2020-10-11 DOI: 10.2478/awutp-2020-0005
Filalli Sihem, Hamdad Noura
Abstract The structural, electronic and magnetic properties of (Cubic Pm-3m, Hexagonal-4H, orthorhombic Pnma, and orthorhombic Pbnm) phases of AFeF3 Fluorides (A = Cs, Na, and Rb) are reported theoretically using full potential linearized augmented plane waves method within the density functional theory (DFT). Using different exchange–correlation approximations including the generalized gradient approximation (PBE-GGA, WC-GGA, and PBEsol-GGA), also (GGA) with Hubbard potential (GGA + U) and The modified Becke Johnson potential (mBJ), we carried to determine various physical properties. The Calculations revealing that the estimated structural parameters are reliable with the experimentally reported data. Magnetically all these intermetallics are Ferromagnetic (FM). The ground-state energy of different magnetic phases studied showed that the magnetic moments are evaluated per atom, and overestimated by (GGA+U). Transfer charge reveals a strong covalent interaction between Fe-Fe atoms. Their electronic band structure and density of states indicate insulator behavior.
利用密度泛函理论(DFT)中的全势线性化增广平面波方法,从理论上研究了AFeF3氟化物(A = Cs, Na, Rb)的(Cubic Pm-3m, hexonal - 4h,正交pma和正交Pbnm)相的结构、电子和磁性能。采用不同的交换相关近似,包括广义梯度近似(PBE-GGA、WC-GGA和PBEsol-GGA),以及具有Hubbard势(GGA + U)和修正Becke Johnson势(mBJ)的GGA,对不同的物理性质进行了测定。计算结果表明,估计的结构参数与实验报告的数据是可靠的。所有这些金属间化合物都是铁磁性的(FM)。对不同磁相的基态能量的研究表明,磁矩是按原子计算的,而(GGA+U)高估了磁矩。转移电荷揭示了Fe-Fe原子之间强烈的共价相互作用。它们的能带结构和态密度反映了绝缘体的行为。
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引用次数: 0
Structural Stability and Magnetic Ordering in BiFeO3 Perovskite Oxide: A Comparative Study GGA+U vs L(S)DA+U bfeo3钙钛矿氧化物GGA+U与L(S)DA+U的结构稳定性和磁性有序性比较
Pub Date : 2020-08-03 DOI: 10.2478/awutp-2020-0004
M. Derras, N. Hamdad
Abstract Ab initio calculations of BiFeO3 magnetic perovskite are carried. Accurate density functional theory calculations were performed considering a U-Hubbard correction (DFT+U) to account for on-site Coulomb interactions of the 3d-Fe states. We have applied the Full-potential linearized augmented plane waves (FP-LAPW) method. Exchange-correlation effects are treated using the Local Spin Density approximation (L(S)DA+U) vs generalized gradient approximations (GGA+U). Equilibrium lattices agree very well with other theoretical and experimental data. The magnetization energy differences between Spin Up and Spin Dn states are small. Spin effect and magnetic moment obtained from subsequent (L(S)DA+U) and (GGA+U) calculations are also discussed in different magnetic configurations: The Ferromagnetic cubic phase (Pm-3m), The A-type Antiferromagnetic (P4/mmc) and The G-type Antiferromagnetic (Fm-3m). The nature of magnetism arises mainly from the Fe-site exhibiting a G-type antiferromagnetic ordering. The electronic structure shows that BiFeO3 has a metallic band gap. This multiferroic exhibit strong hybridization of the 3d-Fe and 2p-O orbitals. Therefore, the Multiferroic BiFeO3 perovskite has driven significant research interest due to their promising technological potential. It’s a good candidate for potential applications in spintronic, and to aid the development of the next generation of data storage and multi-functional technological devices.
摘要对BiFeO3磁性钙钛矿进行了从头计算。考虑U- hubbard校正(DFT+U),进行了精确的密度泛函理论计算,以解释3d-Fe态的现场库仑相互作用。我们应用了全势线性化增广平面波(FP-LAPW)方法。用局部自旋密度近似(L(S)DA+U)和广义梯度近似(GGA+U)处理交换相关效应。平衡格与其他理论和实验数据吻合得很好。自旋向上和自旋Dn态之间的磁化能差很小。本文还讨论了在铁磁立方相(Pm-3m)、a型反铁磁相(P4/mmc)和g型反铁磁相(Fm-3m)等不同磁构型下的自旋效应和磁矩。磁性的性质主要是由于铁位表现出g型反铁磁有序。电子结构表明,BiFeO3具有金属带隙。这种多铁材料表现出3d-Fe和2p-O轨道的强烈杂化。因此,多铁BiFeO3钙钛矿由于其具有广阔的技术潜力而引起了人们的极大研究兴趣。它在自旋电子学中具有潜在的应用前景,并有助于开发下一代数据存储和多功能技术设备。
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引用次数: 1
Electro-Magnetic Behavior of Highly Correlated Fluorides KFeF3, KCoF3 and KNiF3: A Comparative Ab-initio Study of Cation Effect 高相关氟化物KFeF3、KCoF3和KNiF3的电磁行为:阳离子效应的比较从头算研究
Pub Date : 2020-07-09 DOI: 10.2478/awutp-2020-0003
Sihem Filalli, N. Hamdad
Abstract Fluorides-based perovskites are currently the typical materials being used in spintronic devices, optoelectronic and magneto-resistance colossal fields. Solar cells made of Fluoro-perovskite hold much promise for the future of solar energy. The electronic structure and magnetic properties of KFeF3, KCoF3 and KNiF3 Fluorides are studied using ab initio Calculation. We have analysed the structural phases, total and partial electronic densities and band structures within the (DFT) vs the DFT+U description. We show the Electro-Magnetic Behavior using L(S)DA+U vs L(S)DA in a comparative study of cation effect by integrating three types of crystal structures (Cubic (Pm-3m), Four-Layered Hexagonal (P6/mmc), and Orthorhombic (Pnma)). Equilibrium lattices agree very well with experimental and theoretical data. Magnetic moment of each phase is discussed. The obtained results confirmed that the three crystal structures invested here exhibit Ferromagnetic (FM) behavior. The introduction of the Hubbard’s parameter U increases lattice parameters and magnetic moment. We deduce that the second cation plays an important role in the magnetic effects. L(S)DA+U show correctly that KFeF3, KCoF3 and KNiF3 are insulators.
氟化物钙钛矿是目前用于自旋电子器件、光电和磁阻巨场的典型材料。由氟钙钛矿制成的太阳能电池对太阳能的未来很有希望。用从头算法研究了KFeF3、KCoF3和KNiF3氟化物的电子结构和磁性能。我们分析了(DFT)与DFT+U描述中的结构相、总电子密度和部分电子密度以及能带结构。通过集成三种类型的晶体结构(立方(Pm-3m),四层六边形(P6/mmc)和正交(Pnma)),我们展示了L(S)DA+U与L(S)DA在阳离子效应的比较研究中的电磁行为。平衡格与实验和理论数据吻合得很好。讨论了各相的磁矩。所得结果证实,这三种晶体结构均表现出铁磁行为。Hubbard参数U的引入增加了晶格参数和磁矩。我们推断第二阳离子在磁效应中起着重要的作用。L(S)DA+U正确地表明KFeF3、KCoF3和KNiF3为绝缘子。
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引用次数: 2
Theoretical Study of the Electronic Properties of X2YZ (X = Fe, Co; Y = Zr, Mo; Z = Ge, Sb) Ternary Heusler: Abinitio Study X2YZ (X = Fe, Co)电子性质的理论研究Y = Zr, Mo;Z = Ge, Sb)三元Heusler: Abinitio研究
Pub Date : 2020-03-27 DOI: 10.2478/awutp-2020-0001
A. Maafa, H. Rozale, A. Oughilas, A. Boubaça, A. Amar, D. Lucache
Abstract In the purpose of exploring new Heusler alloys with different magnetic applications, we have employed first principles calculations method within density functional theory. After checking the structural stability of X2YZ Heusler alloys (X = Fe, Co; Y =Zr, Mo and Z = Ge, Sb), we found that Cu2MnAl type structure is more favorable for most compounds except for X2MoGe and Co2MoSb, were the Hg2CuTi structure is energetically more stable. The trends in magnetic and electronic structures can be predicted by the structure types as well as the different kinds of hybridizations between the constituents. Among the two series only two compounds were identified to be true half metals with potential applications in spintronic devices. While one compound was classified as a nonmagnetic semiconductor with a small band gap. For the rest of materials, we found that the metallic behavior is dominant. These materials show possible interesting features in technical applications as well. The effect of distortion on the magnetic properties of Co2ZrGe and Fe2ZrSb showed that the half metallic character was preserved within a moderate range of volume changes, which makes it possible to grow these materials as thin films with modern techniques.
摘要为了探索具有不同磁性应用的新型Heusler合金,我们采用了密度泛函理论中的第一性原理计算方法。通过对X2YZ Heusler合金(X = Fe, Co;Y =Zr, Mo和Z = Ge, Sb),我们发现除了X2MoGe和Co2MoSb外,大多数化合物的Cu2MnAl型结构更有利,其中Hg2CuTi结构能量更稳定。磁性和电子结构的变化趋势可以通过结构类型以及组分之间不同类型的杂化来预测。在这两个系列中,只有两个化合物被确定为真正的半金属,在自旋电子器件中有潜在的应用。而一种化合物被归类为具有小带隙的非磁性半导体。对于其他材料,我们发现金属行为占主导地位。这些材料在技术应用中也显示出可能的有趣特性。畸变对Co2ZrGe和Fe2ZrSb磁性能的影响表明,在适度的体积变化范围内保留了半金属性质,这使得用现代技术生长这些材料成为薄膜成为可能。
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引用次数: 2
Electronic and Thermoelectric Properties in Li-Based Half-Heusler Compounds: A First Principle Study 锂基半heusler化合物的电子和热电性质:第一性原理研究
Pub Date : 2019-12-01 DOI: 10.2478/awutp-2019-0004
Y. Benazouzi, H. Rozale, M. Boukli Hacene, M. Khethir, A. Chahed, D. Lucache
Abstract In this paper, we performed a first principle study for new half-Heusler LiSrX(X= N, P, and As) working with WIEN2k code in the frame work of the density functional theory, and the Boltzmann theory. We estimated the exchange-correlation potential by the generalized gradient approximation (GGA). Energetically, the three compounds show a high stability in structure type2, we notice that the lattice constant increased while bulk modulus decreased in replacing the ions of size increasing. Based on our calculations, LiSrN, LiSrP, and LiSrAs compounds are mechanically stable, and show semiconductor nature with indirect band gaps of 1.21, 1.75 for LiSrN and LiSrAs, and direct band gap of 1.94 eV for LiSrP. The thermoelectric properties are calculated for LiSrX (X=N, P, and As) and they found a high power factor for the p-type doping concentration.
本文在密度泛函理论和玻尔兹曼理论的框架下,对WIEN2k编码下的新型半heusler LiSrX(X= N, P, As)进行了第一性原理研究。我们用广义梯度近似(GGA)估计交换相关势。在能量上,这三种化合物在结构类型2上表现出较高的稳定性,我们注意到随着离子尺寸的增加,晶格常数增加而体积模量减小。计算结果表明,LiSrN、LiSrP和LiSrAs化合物力学稳定,具有半导体性质,LiSrN和LiSrAs的间接带隙为1.21 eV, LiSrP的直接带隙为1.94 eV。计算了LiSrX (X=N, P和As)的热电性质,发现P型掺杂浓度具有较高的功率因数。
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引用次数: 7
Germanium Gradient Optimization for High-Speed Silicon Germanium Hetero-Junction Bipolar Transistors 高速硅锗异质结双极晶体管的锗梯度优化
Pub Date : 2019-12-01 DOI: 10.2478/awutp-2019-0002
A. Khadir, N. Sengouga, M. K. Abdelhafidi
Abstract The effect of germanium trapezoidal profile shape on the direct current (DC) current gain (βF), cut-off frequency (fT) and maximum oscillation frequency (fMAX) of silicon-germanium (SiGe) hetero-junction bipolar transistors (HBTs) has been investigated. The energy balance (EB), hydrodynamic (HD) and drift-diffusion (DD) physical transport models in SILVACO technology computer aided design (T-CAD) simulator were used. It was found that the current gain values using energy balance model are higher than hydrodynamic and much higher than those corresponding to drift-diffusion. Moreover, decreasing the germanium gradient slope towards the collector side of the base enhances the maximum oscillation frequencies using HD and EB models whilst, they remain stable for DD model.
摘要研究了锗梯形轮廓形状对硅锗异质结双极晶体管(HBTs)直流电流增益(βF)、截止频率(fT)和最大振荡频率(fMAX)的影响。采用SILVACO技术计算机辅助设计(T-CAD)模拟器中的能量平衡(EB)、水动力(HD)和漂移扩散(DD)物理输运模型。结果表明,能量平衡模型的电流增益值高于水动力模型,且远高于漂移扩散模型。在HD和EB模型中,减小锗梯度向集电极侧的斜率可以提高最大振荡频率,而在DD模型中则保持稳定。
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引用次数: 1
Removal of Methylene Blue by Activated Glass Foams with TiO2 in Dark and Simulated Solar Light 二氧化钛活化玻璃泡沫在暗光和模拟日光下去除亚甲基蓝的研究
Pub Date : 2019-12-01 DOI: 10.2478/awutp-2019-0003
F. S. Rus, S. Novaconi, P. Vlăzan, M. Ivanovici
Abstract The effect of germanium trapezoidal profile shape on the direct current (DC) current gain (βF), cut-off frequency (fT) and maximum oscillation frequency (fMAX) of silicon-germanium (SiGe) hetero-junction bipolar transistors (HBTs) has been investigated. The energy balance (EB), hydrodynamic (HD) and drift-diffusion (DD) physical transport models in SILVACO technology computer aided design (T-CAD) simulator were used. It was found that the current gain values using energy balance model are higher than hydrodynamic and much higher than those corresponding to drift-diffusion. Moreover, decreasing the germanium gradient slope towards the collector side of the base enhances the maximum oscillation frequencies using HD and EB models whilst, they remain stable for DD model.
摘要研究了锗梯形轮廓形状对硅锗异质结双极晶体管(HBTs)直流电流增益(βF)、截止频率(fT)和最大振荡频率(fMAX)的影响。采用SILVACO技术计算机辅助设计(T-CAD)模拟器中的能量平衡(EB)、水动力(HD)和漂移扩散(DD)物理输运模型。结果表明,能量平衡模型的电流增益值高于水动力模型,且远高于漂移扩散模型。在HD和EB模型中,减小锗梯度向集电极侧的斜率可以提高最大振荡频率,而在DD模型中则保持稳定。
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引用次数: 0
Fabrication and Characterisation of ZnO Thin Film by Sol–Gel Technique 溶胶-凝胶法制备ZnO薄膜及其表征
Pub Date : 2019-12-01 DOI: 10.2478/awutp-2019-0006
S. Benramache
Abstract We investigated the structural and optical properties of zinc oxide (ZnO) thin film as the n-type semiconductor. In this work, the sol–gel method used to fabricate ZnO thin film on glass substrate with 0.5 mol/l of zinc acetate dehydrates. The crystals quality of the thin film analyzed by X-ray diffraction and the optical transmittance was carried out by an ultraviolet-visible spectrophotometer. The DRX analyses indicated that ZnO film have polycrystalline nature and hexagonal wurtzite structure with (002) preferential orientation and the measured average crystallite size of ZnO of 207.9 nm. The thin film exhibit average optical transparency about 90 %, in the visible region, found that optical band gap energy was 3.282 eV, the Urbach energy also was calculated from optical transmittance to optimal value is 196.7 meV.
摘要研究了氧化锌(ZnO)薄膜作为n型半导体的结构和光学性质。本文采用溶胶-凝胶法在0.5 mol/l的醋酸锌脱水溶液中制备ZnO薄膜。用x射线衍射分析薄膜的晶体质量,用紫外-可见分光光度计测定薄膜的透光率。DRX分析表明,ZnO薄膜具有多晶性质,具有(002)择优取向的六方纤锌矿结构,测得ZnO的平均晶粒尺寸为207.9 nm。该薄膜的平均光学透明度约为90%,在可见光区,发现光学带隙能量为3.282 eV,从光学透过率计算得到的厄巴赫能量也为196.7 meV。
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引用次数: 7
期刊
Annals of West University of Timisoara Physics
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