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A first-principles calculation on electronic structure and optical performance of chromium and nitrogen codoped anatase titanium dioxideFEI WANG; LEI FENG; DONGMEI ZHANG et al.Journal of alloys and compounds. 2014, Vol 611, pp 125-129, issn 0925-8388, 5 p.Article

Ab-initio study of fundamental properties of ternary ZnO1-xSx alloys by using special quasi-random structuresRASHID, Muhammad; NOOR, N. A; SABIR, Bushra et al.Computational materials science. 2014, Vol 91, pp 285-291, issn 0927-0256, 7 p.Article

Application of attractive potential by DFT + U to predict the electronic properties of materials without highly localized bandsKHATRI, Prashant; HUDA, Muhammad N.Computational materials science. 2014, Vol 81, pp 290-295, issn 0927-0256, 6 p.Article

Electronic and elastic properties of ε-phases Cr2-xVxN (x = 0, 1, 2) from density-functional calculationsLV, Z. Q; SHI, Z. P; GAO, Y et al.Journal of alloys and compounds. 2014, Vol 583, pp 79-84, issn 0925-8388, 6 p.Article

Electronic structural change due to crystal structural transformation from γ- to β-phases of Li7VN4KUSHIDA, K; SUZUKI, Y; KURIYAMA, K et al.Journal of alloys and compounds. 2014, Vol 599, pp 202-205, issn 0925-8388, 4 p.Article

Electronic structure and X-ray magnetic circular dichroic of Neodymium doped ZnTe using the GGA + U approximationZAARI, H; BOUJNAH, M; EL HACHIMI, A. G et al.Computational materials science. 2014, Vol 93, pp 91-96, issn 0927-0256, 6 p.Article

First-principle calculations on the structural and electronic properties of hard C11N4DONGXU LI; JIANCHENG SHI; MENGLING LAI et al.Physica. B, Condensed matter. 2014, Vol 449, pp 90-94, issn 0921-4526, 5 p.Article

Half metallic properties of the quaternary CuFe2GaSe4 chalcogenide compoundMEDINA, S; BOUHAFS, B; RUTERANA, P et al.Computational materials science. 2014, Vol 85, pp 159-163, issn 0927-0256, 5 p.Article

Structural, elastic, thermal, electronic and optical properties of Ag2O under pressureHALEEM UD DIN; RESHAK, A. H.Computational materials science. 2014, Vol 83, pp 474-480, issn 0927-0256, 7 p.Article

DFT calculations study of structural, electronic, and optical properties of Cu2ZnSn(S1―xSex)4 alloysZHAO, Zong-Yan; LIU, Qing-Lu; XIANG ZHAO et al.Journal of alloys and compounds. 2014, Vol 618, pp 248-253, issn 0925-8388, 6 p.Article

Electronic structure and lattice dynamics of orthorhombic BiGaO3KACZKOWSKI, J.Journal of alloys and compounds. 2014, Vol 613, pp 175-180, issn 0925-8388, 6 p.Article

Ab initio investigation of structural and electronic properties of zinc blende AlN1―xBix alloysMBARKI, M; ALAYA, R; REBEY, A et al.Solid state communications. 2013, Vol 155, pp 12-15, issn 0038-1098, 4 p.Article

Density functional theory study the effects of point defects in β-In2S3ZONGYAN ZHAO; JUAN YI; DACHENG ZHOU et al.Computational materials science. 2013, Vol 73, pp 139-145, issn 0927-0256, 7 p.Article

Electronic properties and structural phase transition in A4 [M4O4] (A=Li, Na, K and Rb; M=Ag and Cu): A first principles studyUMAMAHESWARI, R; YOGESWARI, M; KALPANA, G et al.Solid state communications. 2013, Vol 155, pp 62-68, issn 0038-1098, 7 p.Article

Electronic structure and magnetism of V-doped AlNGUANGRUI YAO; GUANGHAN FAN; HAIYING XING et al.Journal of magnetism and magnetic materials. 2013, Vol 331, pp 117-121, issn 0304-8853, 5 p.Article

Electronic structure, optical properties and the mechanism of the B3―B8 phase transition of BeSe: insights from hybrid functionals, lattice dynamics and NPH molecular dynamicsDUTTA, Rajkrishna; ALPTEKIN, Sebahaddin; MANDAL, Nibir et al.Journal of physics. Condensed matter (Print). 2013, Vol 25, Num 12, issn 0953-8984, 125401.1-125401.10Article

Enhance ferromagnetism by stabilizing the cation vacancies in GaNTANG, Zhen-Kun; ZHANG, Deng-Yu; TANG, Li-Ming et al.The European physical journal. B, Condensed matter physics (Print). 2013, Vol 86, Num 6, issn 1434-6028, 86284.1-86284.6Article

Excitonic spectra and band structure of CdGa2Se4 birefractive crystalsSYRBU, N. N; STAMOV, I. G; PARVAN, V. I et al.Physica. B, Condensed matter. 2013, Vol 429, pp 106-114, issn 0921-4526, 9 p.Article

First-principles study of structural, electronic and magnetic properties of AeX (Ae=Be, Mg, Sr, Ba; X=Si, Ge and Sn) compoundsJAIGANESH, G; KALPANA, G.Journal of magnetism and magnetic materials. 2013, Vol 326, pp 66-74, issn 0304-8853, 9 p.Article

Hydrostatic and [001] Uniaxial Pressure on Anatase TiO2 by Periodic B3LYP-D* CalculationsALBUQUERQUE, Anderson R; MAUL, Jefferson; LONGO, Elson et al.Journal of physical chemistry. C. 2013, Vol 117, Num 14, pp 7050-7061, issn 1932-7447, 12 p.Article

Roles of oxygen vacancy on ferromagnetism in Ni doped In2O3: A hybrid functional studyWANG, V; YOU, C.-Y; HE, H.-P et al.Journal of magnetism and magnetic materials. 2013, Vol 348, pp 55-60, issn 0304-8853, 6 p.Article

Spin-polarized electronic structure and magnetic properties of Ge1―xTMxTe (TM = Mn, Fe)BAKI, N; MECABIH, S; KHACHAI, H et al.Journal of magnetism and magnetic materials. 2013, Vol 345, pp 222-229, issn 0304-8853, 8 p.Article

Structural and electronic properties of BaCrO4 at high-pressuresWEI, Xiao-Lin; XU, Li-Chun; CHEN, Yuan-Ping et al.Solid state communications. 2013, Vol 155, pp 45-48, issn 0038-1098, 4 p.Article

Structural stability, band structure and magnetic properties of ZnS and Zn0.75Cr0.25S under pressureHUANG, Yu-Hong; JIE, Wan-Qi; YAN ZHOU et al.Journal of alloys and compounds. 2013, Vol 549, pp 184-189, issn 0925-8388, 6 p.Article

Structural, elastic, and electronic properties of compressed ZnP2HUANG, Hong-Mei; LI, Yan-Ling; ZHI ZENG et al.Physica. B, Condensed matter. 2013, Vol 419, pp 112-115, issn 0921-4526, 4 p.Article

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