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hybrid density functional study on lattice vibration,thermodynamic properties,and chemical bonding of plutonium monocarbide

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Chinese Physics B 2016年第6期25卷 416-425页

作者：杨荣唐斌高涛敖冰云 Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China College of Materials Science and Engineering Chongqing Jiaotong University Chongqing 400074 China Institute of Finance & Trade Chongqing City Management College Chongqing 401331 China Science and Technology on Surface Physics and Chemistry Laboratory P. O. Box 718-35 Mianyang 621907 China

hybrid density functional theory is employed to systematically investigate the structural,magnetic,vibrational,thermodynamic properties of plutonium monocarbide（Pu C and Pu C0.75）.For comparison,the results obtained by DFT,DFT ＋ U are also *** Pu C and Pu C0.75,Fock-0.25 hybrid functional gives the best lattice constants and predicts the correct ground states of antiferromagnetic（AFM） *** calculated phonon spectra suggest that Pu C and Pu C0.75 are dynamically *** of the Helmholtz free energy ？F,internal energy ？E,entropy S,and constant-volume specific heat Cv of Pu C and Pu C0.75 are *** results are in good agreement with available experimental or theoretical *** for the chemical bonding nature,the difference charge densities,the partial densities of states and the Bader charge analysis suggest that the Pu–C bonds of Pu C and Pu C0.75 have a mixture of covalent character and ionic *** effect of carbon vacancy on the chemical bonding is also discussed in *** expect that our study can provide some useful reference for further experimental research on the phonon density of states,thermodynamic properties of the plutonium monocarbide.

关键词： hybrid functional DFT+U plutonium monocarbide

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Electronic and thermoelectric properties of YbMg_(2)X_(2)(X=P,As,Sb,Bi)zintl compounds by first-principles method

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Journal of Rare Earths 2024年第1期42卷 147-154,I0006页

作者： Sajid Khan Dil Faraz Khan R.Neffati Tariq Usman Muhammad Waqar Ahsraf Shamim Khan Saeed Ullah Jan G.Murtaza Department of Physics University of Science&Technology BannuBannu28100Pakistan Department of Physics Faculty of ScienceKing Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Laboratoire de Physique de La Matiere Condensee Departement de PhysiqueFaculte des Sciences de TunisUniversite Tunis El ManarCampus Universitaire1060TunisTunisia Department of Physics Shaoxing UniversityShaoxing312000China Department of Mathematics&Natural Sciences Prince Mohammad Bin Fahd UniversityAlkhobar31952Saudi Arabia Materials Modeling Lab Department of PhysicsIslamia College Peshawar25120KhyberPakhtunkhwaPakistan

In this work the structural,electronic and thermoelectric properties of YbMg_(2)X_(2)(X=P,As,Sb,Bi)zintl compounds were investigated comprehensively using first principles *** electronic properties were studied using PBE GGA,TB-mBJ and hybrid(YS-PBE0)*** the structural parameters of optimized structures are in harmonious agreement to the available *** band structure study illustrates that the titled materials manifest metallic and semi metallic nature using PBE and TB-mBJ potentials while they show wide band gap semiconducting behavior by following hybrid(YS-PBE0)*** density of states(TDOS)and partial density of states(PDOS)were also calculated to glimpse the contribution of orbitals of atoms in the formation of *** properties were studied by using BoltzTraP2 code employed to *** get enormous values of Seebeck coefficient(S),power factor(PF)and thermoelectric figure of merit(ZT)for all the samples YbMg_(2)X_(2)(X=P,As,Sb,Bi),Moreover,the overwhelming transport properties for the titled compounds indicate the optimum level of carriers’concentration which pinpoints these materials to be better thermoelectrics in the 1-2-2 zintl family.

关键词： Zintl compounds hybrid functional Band structure Thermoelectrics Rare earths

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Defects properties and vacancy diffusion in Cu_(2)MgSnS_(4)

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Journal of Semiconductors 2022年第2期43卷 47-53页

作者： Kin Fai Tse Shengyuan Wang Man Hoi Wong Junyi Zhu Department of Physics The Chinese University of Hong KongHong KongChina

Cu_(2)Mg_(Sn)S_(4)(CZTS)is a promising photovoltaic absorber material,however,efficiency is largely hindered by potential fluctuation and a band tailing problem due to the abundance of defect complexes and low formation energy of an intrinsic Cu_(Zn)*** to CZTS by group I,II,or IV element replacement to circumvent this challenge has grown research *** this work,using a hybrid(HSE06)functional,we demonstrated the qualitative similarity of defect thermodynamics and electronic properties in Cu_(2)Mg_(Sn)S_(4)(CMTS)to *** show Sn_(Mg)to be abundant when in Sn-and Cu-rich condition,which can be detrimental,while defect properties are largely similar to CZTS in Sn-and *** Sn-and Cu-poor chemic-al potential,there is a general increase in formation energy in most defects except Sn_(Mg),Cu_(Mg)remains as the main contribu-tion to p-type carriers,and Sn_(Mg)may be detrimental because of a deep defect level in the mid gap and the possibility of form-ing defect complex Sn_(Mg)+Mg_(Sn).Vacancy diffusion is studied using generalized gradient approximation,and we find similar va-cancy diffusion properties for Cu vacancy and lower diffusion barrier for Mg vacancy,which may reduce possible Cu-Mg dis-order in *** findings further confirm the feasibility of CMTS as an alternative absorber material to CZTS and suggest the possibility for tuning defect properties of CZTS,which is crucial for high photovoltaic performance.

关键词： CMTS CZTS defect hybrid functional diffusion

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