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Structural, electronic properties, and chemical bonding in quaternary layered titanium pnictide-oxides Na2Ti2Pn2O and BaTi2Pn2O (Pn=As, Sb) from FLAPW–GGA calculations

Journal of alloys and compounds, 2013-07, Vol.564, p.117-124

2013

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The effect of arsenic vacancies on the electronic and magnetic properties of LaFeAs1−xO

Journal of magnetism and magnetic materials, 2013-06, Vol.335, p.21-27

2013

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LOCAL ENVIRONMENT OF CATIONS IN DOUBLE SHELLITES Li(Na)Bi(MoO 4 ) 2 BY NMR DATA AND QUANTUM-CHEMICAL CALCULATIONS

Physical and Chemical Aspects of the Study of Clusters, Nanostructures and Nanomaterials, 2017-12 (9), p.189-198

2017

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Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides [M.sub.2]C

Physics of the solid state, 2018-02, Vol.60 (2), p.213

2018

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Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides [M.sub.2]C : Ab Initio Calculations

Physics of the solid state, 2018-02, Vol.60 (2), p.213

2018

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Electronic structure and sodium-ion diffusion in glaserite-type A3−Na1+(MoO4)2 (A = Cs, K) studied with first-principles calculations

Solid state ionics, 2020-12, Vol.357, p.115484, Article 115484

2020

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Electronic and Mechanical Properties, Phase Stability, and Formation Energies of Point Defects of Niobium Boronitride [Nb.sub.2]BN

Physics of the solid state, 2017-08, Vol.59 (8), p.1481

2017

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Sodium diffusion in scheelite-type Na2Zr(MoO4)3 and Na4Zr(MoO4)4

Ceramics international, 2022-11, Vol.48 (21), p.32338-32347

2022

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Mechanism of sodium diffusion in Na5-M1-Zr (MoO4)4 (M = Y, La, Bi; 0 ≤ x ≤ 0.1) revealed from 23Na NMR, impedance spectroscopy and ab initio calculations

Ceramics international, 2023-12, Vol.49 (24), p.40551-40559

2023

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Electronic, magnetic properties and chemical bonding in layered oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}S{sub 2}O{sub 6} and Ca{sub 4}Fe{sub 2}Cu{sub 2}Se{sub 2}O{sub 6} from first principles calculations

Journal of solid state chemistry, 2012-10, Vol.194

2012

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Mechanism of sodium diffusion in Na5-xM1-xZrx(MoO4)4 (M = Y, La, Bi; 0 ≤ x ≤ 0.1) revealed from 23Na NMR, impedance spectroscopy and ab initio calculations

Ceramics international

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Revealing sodium-ion diffusion in alluaudite-type Na4–2M1+(MoO4)3 (M = Mg, Zn, Cd) from 23Na MAS NMR and ab initio studies

Journal of solid state chemistry, 2021-01, Vol.293, p.121800, Article 121800

2021

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Revealing sodium-ion diffusion in alluaudite-type Na4–2xM1+x(MoO4)3 (M = Mg, Zn, Cd) from 23Na MAS NMR and ab initio studies

Journal of solid state chemistry, 2021-01, Vol.293, Article 121800

2021

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Structural, electronic and magnetic properties of η carbides (Fe 3W 3C, Fe 6W 6C, Co 3W 3C and Co 6W 6C) from first principles calculations

Physica. B, Condensed matter, 2009-11, Vol.404 (20), p.3544-3549

2009

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Electronic structure and sodium-ion diffusion in glaserite-type A3−хNa1+х(MoO4)2 (A = Cs, K) studied with first-principles calculations

Solid state ionics, 2020-12, Vol.357, p.1, Article 115484

2020

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Electronic properties of hexagonal tungsten monocarbide (h-WC) with 3d impurities from first-principles calculations

Physica. B, Condensed matter, 2009-07, Vol.404 (14-15), p.1887-1891

2009

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Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na2Fe2Se2O from first principles

Solid state communications, 2012-11, Vol.152 (21), p.1969-1972

2012

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Electronic, magnetic properties and chemical bonding in layered oxychalcogenides Ca4Fe2Cu2S2O6 and Ca4Fe2Cu2Se2O6 from first principles calculations

Journal of solid state chemistry, 2012-10, Vol.194, p.100-105

2012

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Structural and electronic properties of eight ternary semiconducting acetylides A2MC2 (where A=Na, K, Rb, and Cs; M=Pd and Pt) as obtained from first-principles calculations

Materials science in semiconductor processing, 2014-03, Vol.19, p.72-77

2014

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Comparative study of electronic structure of cubic and hexagonal phases of Re3W as non-centrosymmetric and centrosymmetric low-TC superconductors

Intermetallics, 2013-03, Vol.34, p.101-105

2013

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Electronic band structure and Fermi surface of new low-temperature Ni-based superconductors: 3.3K (Ni2P2)(Sr4Sc2O6) and 2.7K (Ni2As2)(Sr4Sc2O6) from first principles

Physica. B, Condensed matter, 2011-02, Vol.406 (3), p.676-682

2011

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Structural, elastic, electronic and magnetic properties of perovskite-like Co3WC, Rh3WC and Ir3WC from first principles calculations

Solid state sciences, 2010-05, Vol.12 (5), p.814-817

2010

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Structural, electronic properties and inter-atomic bonding in layered iron–pnictide oxides (Fe 2As 2)(Sr 4 M 2 O 6), where M are Mg and Ti

Physics letters. A, 2011-05, Vol.375 (20), p.2075-2078

2011

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The influence of oxygen deficiency on structural and electronic properties of layered superconductor (Fe2As2)(Sr4V2O6−x)

Journal of materials science, 2012-04, Vol.47 (8), p.3663-3668

2012

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Structural, elastic, electronic and magnetic properties of perovskite-like Co 3WC, Rh 3WC and Ir 3WC from first principles calculations

Solid state sciences, 2010, Vol.12 (5), p.814-817

2010

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Structural, electronic properties, and chemical bonding in quaternary layered titanium pnictide-oxides Na2Ti2Pn2O and BaTi2Pn2O (Pn=As, Sb) from FLAPW–GGA calculations

The effect of arsenic vacancies on the electronic and magnetic properties of LaFeAs1−xO

LOCAL ENVIRONMENT OF CATIONS IN DOUBLE SHELLITES Li(Na)Bi(MoO 4 ) 2 BY NMR DATA AND QUANTUM-CHEMICAL CALCULATIONS

Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides [M.sub.2]C

Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides [M.sub.2]C : Ab Initio Calculations

Electronic structure and sodium-ion diffusion in glaserite-type A3−Na1+(MoO4)2 (A = Cs, K) studied with first-principles calculations

Electronic and Mechanical Properties, Phase Stability, and Formation Energies of Point Defects of Niobium Boronitride [Nb.sub.2]BN

Sodium diffusion in scheelite-type Na2Zr(MoO4)3 and Na4Zr(MoO4)4

Mechanism of sodium diffusion in Na5-M1-Zr (MoO4)4 (M = Y, La, Bi; 0 ≤ x ≤ 0.1) revealed from 23Na NMR, impedance spectroscopy and ab initio calculations

Electronic, magnetic properties and chemical bonding in layered oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}S{sub 2}O{sub 6} and Ca{sub 4}Fe{sub 2}Cu{sub 2}Se{sub 2}O{sub 6} from first principles calculations

Mechanism of sodium diffusion in Na5-xM1-xZrx(MoO4)4 (M = Y, La, Bi; 0 ≤ x ≤ 0.1) revealed from 23Na NMR, impedance spectroscopy and ab initio calculations

Revealing sodium-ion diffusion in alluaudite-type Na4–2M1+(MoO4)3 (M = Mg, Zn, Cd) from 23Na MAS NMR and ab initio studies

Revealing sodium-ion diffusion in alluaudite-type Na4–2xM1+x(MoO4)3 (M = Mg, Zn, Cd) from 23Na MAS NMR and ab initio studies

Structural, electronic and magnetic properties of η carbides (Fe 3W 3C, Fe 6W 6C, Co 3W 3C and Co 6W 6C) from first principles calculations

Electronic structure and sodium-ion diffusion in glaserite-type A3−хNa1+х(MoO4)2 (A = Cs, K) studied with first-principles calculations

Electronic properties of hexagonal tungsten monocarbide (h-WC) with 3d impurities from first-principles calculations

Electronic, magnetic properties and correlation effects in the layered quaternary iron oxyselenide Na2Fe2Se2O from first principles

Electronic, magnetic properties and chemical bonding in layered oxychalcogenides Ca4Fe2Cu2S2O6 and Ca4Fe2Cu2Se2O6 from first principles calculations

Structural and electronic properties of eight ternary semiconducting acetylides A2MC2 (where A=Na, K, Rb, and Cs; M=Pd and Pt) as obtained from first-principles calculations

Comparative study of electronic structure of cubic and hexagonal phases of Re3W as non-centrosymmetric and centrosymmetric low-TC superconductors

Electronic band structure and Fermi surface of new low-temperature Ni-based superconductors: 3.3K (Ni2P2)(Sr4Sc2O6) and 2.7K (Ni2As2)(Sr4Sc2O6) from first principles

Structural, elastic, electronic and magnetic properties of perovskite-like Co3WC, Rh3WC and Ir3WC from first principles calculations

Structural, electronic properties and inter-atomic bonding in layered iron–pnictide oxides (Fe 2As 2)(Sr 4 M 2 O 6), where M are Mg and Ti

The influence of oxygen deficiency on structural and electronic properties of layered superconductor (Fe2As2)(Sr4V2O6−x)

Structural, elastic, electronic and magnetic properties of perovskite-like Co 3WC, Rh 3WC and Ir 3WC from first principles calculations

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