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First principles calculation of intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy 被引量:10
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作者 农智升 朱景川 +1 位作者 于海玲 来忠红 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2012年第6期1437-1444,共8页
The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of form... The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe2Ti, AlCrFe2, Co2Ti, AlMn2V and Mn2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, FezTi, AlCrFe2, Co2Ti and AlMn2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds. 展开更多
关键词 FeTiCoNiVCrMnCuA1 system high entropy alloy first principles calculation phase stability
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First principles calculation on ternary stannide phase narrow band gap semiconductor Na_2MgSn 被引量:1
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作者 王一夫 夏庆林 +1 位作者 潘留仙 余燕 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2014年第6期1853-1858,共6页
The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory(DFT) within generalized gradient approximation(GG... The electronic structures,chemical bonding,elastic and optical properties of the ternary stannide phase Na2MgSn were investigated by using density-fimctional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that Na2MgSn is an indirect semiconductor material with a narrow band gap 0.126 eV.The density of state(DOS)and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the Na 2p,Mg 3p and Sn5 p states.Population analysis suggests that there are strongly bonded Mg-Sn honeycomb layers in Na2MgSn.Basic physical properties,such as lattice constant,bulk modulus,shear modulus,elastic constants c(ij) were calculated.The elastic modulus E and Poisson ratio v were also predicted.The results show that Na2MgSn is mechanically stable soft material and behaves in a brittle manner.Detailed analysis of all optical functions reveals that Na2MgSn is a better dielectric material,and reflectivity spectra show that Na2MgSn promise as good coating materials in the energy regions 6.24-10.49 eV. 展开更多
关键词 stannide phase Na2MgSn first principles electronic structures chemical bonding elastic properties optical properties
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First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS
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作者 潘留仙 夏庆林 +2 位作者 叶绍龙 丁宁 刘自然 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2012年第5期1197-1202,共6页
The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The cal... The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV. The density of states (DOS) and the partial density of states (PDOS) calculations show that the DOS near the Fermi level is mainly from the Cu-3d state. Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, elastic constants, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner. 展开更多
关键词 BiOCuS first principles electronic structures chemical bonding elastic properties
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First principles calculation of electronic structure, chemical bonding and elastic properties of ultra-incompressible Re_2P
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作者 王一夫 夏庆林 余燕 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2013年第11期3400-3404,共5页
The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P (orthorhombic phase) were investigated by density-functional theory (DFT) within genera... The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P (orthorhombic phase) were investigated by density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the orthorhombic structure phase Re2P is metallic material. The density of state (DOS) and the partial density of state (PDOS) calculations show that the DOS near the Fermi level is mainly from the Re-5d state. Population analysis suggests that the chemical bonding in Re2P has predominantly covalent character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, and elastic constants Cij, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that the Co2P-type structure phase Re2P is mechanically stable and behaves in a brittle manner. 展开更多
关键词 Re2P first principles electronic structures chemical bonding elastic properties
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First Principles Study of Electronic Structure and Half-metallicity ot Molecule-based Ferromagnet Cr[N(CN)2]2
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作者 黄海铭 罗时军 +1 位作者 刘国营 姚凯伦 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第2期189-193,I0004,共6页
The electronic structure and half-metallicity of molecule-based ferromagnet Cr[N(CN)2]2 have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electro... The electronic structure and half-metallicity of molecule-based ferromagnet Cr[N(CN)2]2 have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electronic band structure, density of states (DOSs) and spin magnetic moments were all calculated. The calculations reveal that the compound Cr[N(CN)2]2 is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 μB per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr2+ with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed. 展开更多
关键词 first principles Magnetic property Half-metallic property
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Predicting H2S Oxidative Dehydrogenation over Graphene Oxides from First Principles
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作者 黄斌 陈碧波 陈荣 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2015年第2期143-149,I0001,共8页
Spin-polarized periodic density functional theory was performed to characterize H2S adsorp- tion and dissociation on graphene oxides (GO) surface. The comprehensive reaction network of H2S oxidation with epoxy and h... Spin-polarized periodic density functional theory was performed to characterize H2S adsorp- tion and dissociation on graphene oxides (GO) surface. The comprehensive reaction network of H2S oxidation with epoxy and hydroxyl groups of GO was discussed. It is shown that the reduction reaction is mainly governed by epoxide ring opening and hydroxyl hydrogenation which is initiated by H transfer from H2S or its derivatives, hlrthermore, the presence of another OH group at the opposite side relative to the adsorbed H2S activates the oxygen group to facilitate epoxide ring opening and hydroxyl hydrogenation. For H2S interaction with -O and -OH groups adsorption on each side of graphene, the pathway is a favorable reaction path by the introduction of intermediate states, the predicted energy barriers are 3.2 and 10.4 kcal/mol, respectively, the second H transfer is tile rate-determining step in the whole reaction process. In addition, our calculations suggest that both epoxy and hydroxyl groups can enhance tile binding of S to the C-C bonds and the effect of hydroxyl group is more local than that of the epoxy. 展开更多
关键词 first principles H2S ADSORPTION DISSOCIATION
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First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3
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作者 罗本华 王学业 +1 位作者 张瑜 夏勇 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第6期697-702,I0004,共7页
The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us- ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles. The different M... The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us- ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles. The different Mn-O bond lengths indicate that there is a strong Jahn-Teller distortion of the MnO6 octahedron, which associates with a structural phase transition from cubic symmetry (Pm3m) to tetragonal symmetry (I4/mcm), and the Jahn- Teller ordering stabilizes a chain like (C-type) antiferromagnetie ground state. The electronic structures indicate that SrMnO3 and Sr1-xCexMnO3 (z=0.125 and 0.25) are semiconductor and metallic, respectively. The doping of SrMnO3 with cerium induces simultaneously a decrease in the electrical resistivity, which can be attributed to the formation of Mn3+ as a result of charge compensation. The density of states and charge density map present that hybridization exists between some of O bands with those of Mn and Ce bands, the bonding between Sr and O is mainly ionic. Density of states and magnetic moment calculations show that the formal valence state of the Ce ion is trivalence. 展开更多
关键词 Colossal magnetoresistance Electronic structure first principles PEROVSKITE
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First Principles Investigation of Electronic Property and High Pressure Phase Stability of SrnN
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作者 郝爱民 白静 +1 位作者 罗绍华 齐西伟 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2016年第2期219-222,I0001,I0002,共6页
An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The elec- tronic properties of Stun show a st... An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The elec- tronic properties of Stun show a striking feature of a half metal, the majority-spin electrons are metallic and the minority-spin electrons are semiconducting. It was found that Stun undergoes a pressure-induced phase transition from NaCl-type (B1) to CsCl-type structure (B2) at 117 GPa. The elastic constants of Stun satisfy Born conditions at ambient pressure, indicating that B1 phase of SmN is mechanically stable at 0 GPa. The result of phonon spectra shows that B1 structure is dynamically stable at ambient pressure, which agrees with the conclusion derived from the elastic constants. 展开更多
关键词 constants first principles calculation Electronic property Phase stability ELASTIC
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Enhanced Cu/graphene adhesion by doping with Cr and Ti:A first principles prediction 被引量:6
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作者 Yang LIU Gang WANG +2 位作者 Yi-ren WANG Yong JIANG Dan-qing YI 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2019年第8期1721-1727,共7页
We presented a density functional theory study on doping effects of transition metals(Cr and Ti)on the Cu/graphene interface adhesion.Various undoped Cu/graphene interface structures were constructed using both the sa... We presented a density functional theory study on doping effects of transition metals(Cr and Ti)on the Cu/graphene interface adhesion.Various undoped Cu/graphene interface structures were constructed using both the sandwich and the surface models.Energetics calculations showed that the interface binding strength only weakly depends on interface coordination.Both interface models predicted the top-fcc coordination type as the most energy-favored,with a low binding energy value.Segregated Cr prefers to substituting for Cu, while Ti occupies a hollow site at the interface.Although the segregation tendencies are both very weak,once present on the interface,both dopants can greatly increase the interface binding energy and improve the adhesion. 展开更多
关键词 CU CR Ti GRAPHEME DOPING interface first principles
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First Principles Study on the 4f-5d Transition of Ce^3+ in LuAlO3
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作者 方振兴 宁利新 崔执凤 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第2期134-140,I0003,共8页
We have investigated properties of the compound LuAlO3:Ce^3+ associated with the Ce^3+ 4f-5d transition by using the periodic density functional theory. A hybrid functional has been used for the 4f states and a con... We have investigated properties of the compound LuAlO3:Ce^3+ associated with the Ce^3+ 4f-5d transition by using the periodic density functional theory. A hybrid functional has been used for the 4f states and a constrained approach has been employed for the excited 5d state. It is found that the average distance between Ce^3+ and the eight nearest-neighbor O atoms decrease by 0.05 A on going from 4f to 5d state. The calculated Stokes shift is in good agreement with experiment. Based on the optimized structure around Ce^3+, the energy level scheme of the 5d states has been evaluated using the angular overlap model, in reasonable agreement with experiment. 展开更多
关键词 first principles 4f-5d transition Ce^3+ LuAlO3 crystal
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Electrocatalytic and photocatalytic performance of noble metal doped monolayer MoS2 in the hydrogen evolution reaction: A first principles study 被引量:4
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作者 Zheng Zhang Kai Chen +2 位作者 Qiang Zhao Mei Huang Xiaoping Ouyang 《Nano Materials Science》 CAS CSCD 2021年第1期89-94,共6页
To maximize the catalytic performance of MoS_(2) in the hydrogen evolution reaction,we investigate the electrocatalytic and photocatalytic performance of monolayer MoS_(2) doped with noble metal(Ag,Au,Cu,Pd,and Pt)usi... To maximize the catalytic performance of MoS_(2) in the hydrogen evolution reaction,we investigate the electrocatalytic and photocatalytic performance of monolayer MoS_(2) doped with noble metal(Ag,Au,Cu,Pd,and Pt)using first principles calculation combined with the climbing image nudged elastic band method.We find the band gap of the monolayer MoS_(2) is reduced significantly by the noble metal doping,which is unfavorable to improving its photocatalytic performance.The optical absorption coefficient shows that the doping does not increase the ability of the monolayer MoS_(2) to absorb visible light.The monolayer MoS_(2) doped with the noble metal is not a potential photocatalyst for the hydrogen evolution reaction because the band edge position of the conduction band minimum is lower than-4.44 eV,the reduction potential of H^(+)/H_(2).Fortunately,the band gap reduction increases the electron transport performance of the monolayer MoS_(2),and the activation energy of water splitting is greatly reduced by the noble metal doping,especially the Pt doping.On the whole,noble metal doping can enhance the electrocatalytic performance of the monolayer MoS_(2). 展开更多
关键词 ELECTROCATALYTIC Monolayer MoS2 Noble metal doping Hydrogen evolution reaction first principles calculation
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Electronic Structure Magnetic Properties and Optical Properties of Co-doped AIN from First Principles 被引量:2
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作者 赵龙 芦鹏飞 +5 位作者 俞重远 郭晓涛 叶寒 袁桂芳 沈阅 刘玉敏 《Communications in Theoretical Physics》 SCIE CAS CSCD 2011年第5期893-900,共8页
The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional the... The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. The band gaps narrowing of AI1-x Cox N are found with the increase of Co concentrations. The analyses of the band structures and density of states show that AI1-xCoxN alloys exhibit a halfometallie character. Moreover, we have succeeded in demonstrating that Co doped AIN system in x = 0.125 is always antiferromagnetie, which is in good agreement with the experimental results. Besides, it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Finally, the optical constants of pure A1N and AI1-xCoxN alloy, such as loss function, refractive index and reflectivity, are discussed. 展开更多
关键词 electronic structure magnetic properties optical properties Co-doped A1N first principles
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First principles study on the structural, electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX (X=S, Se, Te) 被引量:2
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作者 欧阳楚英 熊志华 +3 位作者 欧阳企振 刘国栋 叶志清 雷敏生 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第7期1585-1590,共6页
The electronic and optical properties of zincblende ZnX(X=S, Se, Te) and ZnX:Co are studied from density functional theory (DFT) based first principles calculations. The local crystal structure changes around the... The electronic and optical properties of zincblende ZnX(X=S, Se, Te) and ZnX:Co are studied from density functional theory (DFT) based first principles calculations. The local crystal structure changes around the Co atoms in the lattice are studied after Co atoms are doped. It is shown that the Co-doped materials have smaller lattice constant (about 0.6%-0.9%). This is mainly due to the shortened Co-X bond length. The (partial) density of states (DOS) is calculated and differences between the pure and doped materials are studied. Results show that for the Co-doped materials, the valence bands are moving upward due to the existence of Co 3d electron states while the conductance bands are moving downward due to the reduced lattice constants. This results in the narrowed band gap of the doped materials. The complex dielectric indices and the absorption coefficients are calculated to examine the influences of the Co atoms on the optical properties. Results show that for the Co-doped materials, the absorption peaks in the high wavelength region are not as sharp and distinct as the undoped materials, and the absorption ranges are extended to even higher wavelength region. 展开更多
关键词 first principles diluted magnetic semiconductors optical properties electronic properties
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High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states 被引量:2
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作者 Feng Lu Jintao Cui +6 位作者 Pan Liu Meichen Lin Yahui Cheng Hui Liu Weichao Wang Kyeongjae Cho Wei-Hua Wang 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第5期150-156,共7页
Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particu... Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particular,one-dimensional(1D)atomic wires(AWs)exfoliating from 1D van der Waals(vdW)bulks are more promising in next generation nanometer(nm)even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states.Although several 1D AWs have been experimentally prepared,few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs.Herein,367 kinds of 1D AWs have been screened and the corresponding computational database including structures,electronic structures,magnetic states,and stabilities of these 1D AWs has been organized and established.Among these systems,unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated.More significantly,rich quantum states emerge,such as 1D semiconductors,1D metals,1D semimetals,and 1D magnetism.This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials.The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004. 展开更多
关键词 high-throughput calculation one-dimensional atomic wires electronic structure first principles calculation
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A review on first principles based studies for improvement of cathode material of lithium ion batteries 被引量:10
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作者 Arslan Ullah Abdul Majid Naema Rani 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2018年第1期219-237,共19页
Lithium ion batteries(LIBs) are currently best energy storage devices providing rechargeable electrical storage to wide variety of applications – from portable electronics to automobiles. Though, these batteries ar... Lithium ion batteries(LIBs) are currently best energy storage devices providing rechargeable electrical storage to wide variety of applications – from portable electronics to automobiles. Though, these batteries are fully adopted, widely used and commercialized, but researchers are still extensively working on their constituent materials and developing technology to improve their performance. A major part of related research activities is devoted to the electrode of the battery for improvement in its performance thereby addressing issues like safety, lifetime, specific capacity, energy density and most importantly abundance and cost. There are number of cathode materials that have been proposed and tested at laboratory scale and subsequently utilized in commercialized batteries ever since the appearance of LIBs. Owing to the availability of improved computational resources in the last decade, first principles calculation has become a reliable tool and played a vital role to predict the material properties of electrodes prior to their experimental analysis. This review gives a comprehensive insight and thorough analysis of the global research efforts related to the cathode materials based on first principles framework, sheds light on current status of knowledge and explores the ways forward. 展开更多
关键词 Lithium ion batteries Electrodes first principles methods
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The First Principles Investigations of the Thermoelectric Properties of GaN with p-and n-Type Doping 被引量:2
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作者 吴文涛 吴克琛 +3 位作者 马祖驹 洒荣建 韦永勤 李巧红 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第11期1613-1617,共5页
We investigate the thermoelectric properties of GaN with p- and n-type doping by the first principles calculation and the semi-classical Boltzmann theory. We find that the power factors (Sacr) of p-type GaN (-3500 ... We investigate the thermoelectric properties of GaN with p- and n-type doping by the first principles calculation and the semi-classical Boltzmann theory. We find that the power factors (Sacr) of p-type GaN (-3500 μW/mK2) is about twice that of the n-type (-1750 μW/mK2), which indicates the thermoelectric properties of p-type GaN would be better. Thermal conductivity of GaN crystal decreases rapidly as the temperature increases, but it is still too large for thermoelectric applications. The figure of merit (ZT) estimated at 1500 K is 0.134 for p-type GaN crystal and 0.062 for the n-type. 展开更多
关键词 thermoelectric properties gallium nitride first principles Boltzmann theory
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First principles study on electronic structure and optical properties of novel Na-hP4 high pressure phase 被引量:1
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作者 施毅敏 叶绍龙 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2010年第6期1092-1096,共5页
The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient a... The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures(260,320,400 and 600 GPa)were investigated by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS)were presented.The band gap increases and the energy band expands to some extent with the pressure increasing.The dielectric function,reflectivity,energy-loss function,optical absorption coefficient,optical conductivity, refractive index and extinction coefficient were calculated for discussing the optical properties of Na-hP4 high pressure phase at different pressures. 展开更多
关键词 first principles novel Na-hP4 phase high pressure phase density functional theory electronic structure optical properties
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Search for potential K ion battery cathodes by first principles 被引量:1
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作者 Kaining Li Xiaofeng Fan +1 位作者 David J.Singh WTZheng 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第3期377-385,共9页
An important challenge facing K-ion batteries lies in exploring earth-abundant and safe cathode materials that can provide high capacity with high migration rate of K ions.Here,we propose a simple and efficient method... An important challenge facing K-ion batteries lies in exploring earth-abundant and safe cathode materials that can provide high capacity with high migration rate of K ions.Here,we propose a simple and efficient method for searching potential K cathode materials with first principles calculations.Our screening is based on combinations of weight capacity,K ion occupation ratio,volume change per K,and valence limit.With this screening method we predicted a series of potential K ions cathodes with favorable electrochemical performance,such as K_(2)VPO_(4)CO_(3)-like structures with 1 D diffusion channels,3 D channel structures K_(2)CoSiO_(4),layered materials KCoO_(2),KCrO_(2),KVF_(4) and K_(5)V_(3)F_(14),and others.These potential cathodes have small volume changes,suitable voltage,and high capacity,with small diffusion barriers.They may be useful in K-ion batteries with high energy density and rate performance. 展开更多
关键词 K ion battery Cathodes first principles calculations High capacity with high migration rate Diffusion barriers
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First Principles Study of AI-Li Intermetallic Compounds 被引量:1
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作者 Hai-li Yu Xiao-hui Duan +1 位作者 Yong-jun Ma Min Zeng 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2012年第6期659-665,I0003,共8页
The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary A1-Li intermetallics, A13Li, A1Li, A12Li3, and A14Li9, are ana- lyzed in detail by using dens... The structural properties, heats of formation, elastic properties, and electronic structures of four compositions of binary A1-Li intermetallics, A13Li, A1Li, A12Li3, and A14Li9, are ana- lyzed in detail by using density functional theory. The calculated formation heats indicate a strong chemical interaction between A1 and Li for all the A1-Li intermetallics. In partic- ular, in the Li-rich A1-Li compounds, the thermodynamic stability of intermetallics linearly decreases with increasing concentration of.Li. According to the computational single crystal elastic constants, all the four A1-Li intermetallic compounds considered here are mechani- cally stable. The polycrystalline elastic modulus and Poisson's ratio have been deduced by using Voigt, Reuss, and Hill approximations, and the calculated ratios of bulk modulus to shear modulus indicate that the four compositions of binary A1-Li intermetallics are brittle materials. With the increase of Li concentration, the bulk modulus of A1-Li intermetallics decreases in a linear manner. 展开更多
关键词 first principles A1-Li intermetallic compound Mechanical property Forma-tion heat Elastic properties
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The First Principles Study of Hydrogen Adsorption on Ni-Decorated LiB(001) Surface 被引量:1
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作者 张富春 刘洋 张伟斌 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第5期115-118,共4页
The hydrogen adsorption on the one and three Ni-decorated LiB (001) 2 × 2 surface is investigated by the first principles study. It is demonstrated that Ni atoms are preferentially adsorbed on the top B atom, a... The hydrogen adsorption on the one and three Ni-decorated LiB (001) 2 × 2 surface is investigated by the first principles study. It is demonstrated that Ni atoms are preferentially adsorbed on the top B atom, and form a covalent bond of NiB and an ionic bond of NiLi on the surface. Four H2 molecules can adsorb on the one- Ni-decorated LiB (001) surface, and the average adsorption energy is in a range from -0.35 to -0.58eV/H2. The charge population analysis shows that the dipole moments on the Ni decorated surface is responsible for the polarization and adsorption of H2. Then, we show that three Ni atoms can be decorated on the LiB (001) 2 × 2 surface, and form a Ni3B nano cluster on the surface, which agrees with experimental results. Three Ni- decorated LiB (001) can adsorb up to six H2 molecules, indicating that the Ni-decorated LiB (001) system might be a promising hydrogen storage material. 展开更多
关键词 LI NI The first principles Study of Hydrogen Adsorption on Ni-Decorated LiB SURFACE
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