Intermetallic alloys based on A15-type compounds, including cubic Ti3Sb, attract increasing interest due to their tunable electronic properties and potential for surface-related functional applications. Here, the interaction of nitrogen with Ti3Sb is systematically investigated using spin-polarized density functional theory within the GGA-PBE approximation. Nitrogen adsorption was analyzed on the Ti3Sb (111), (100), and (110) surfaces by considering top, bridge, and hollow sites at different surface coverages. Low nitrogen coverage was found to minimize lateral adsorbate interactions, allowing reliable evaluation of single-atom adsorption energies. Among the studied configurations, nitrogen adsorption at the hollow site of the Ti3Sb (111) surface is energetically most favorable. In addition, partial substitution of Ti or Sb atoms by nitrogen in Ti3Sb supercells was examined to assess its effect on bulk electronic properties. Nitrogen incorporation leads to pronounced modifications of the electronic band structure, density of states, and local magnetic moments, with a strong dependence on crystallographic direction. The calculated results reveal distinct electronic anisotropies originating from direction-dependent band dispersion and associated effective carrier masses. These findings clarify the role of nitrogen in tailoring both surface and bulk electronic characteristics of Ti3Sb and provide a theoretical basis for the targeted design of A15-type intermetallic materials for sensing, catalytic, and energy-related applications.

The T–x phase diagram of the quasi-binary system Li2O–TiO2 was refined and the isothermal cross section of the ternary Li–Ti–O system at 298 K was constructed. The equilibrium phase regions of Li–Ti–O in the solid state are determined with the participation of boundary binary oxides and four intermediate ternary compounds , , and . Using the density functional theory (DFT LSDA) method, the formation energies of the indicated ternary compounds of the Li2O–TiO2 system were calculated and the dependence of on the composition was plotted. Ab initio modeling of supercells based on M-doped anode material based on the (LTO) compound with a monoclinic structure () was carried out. It has been shown that partial substitution of cations and oxygen in the m-LTO–M structure increases the efficiency of a lithium-ion battery (LIB) both by stabilizing the structure and by increasing the diffusion rate of . Due to the contribution of d-orbitals (Zr4+-4d, Nb3+-4d orbitals) to the exchange energy, partial polarization of electronic states occurs and the electronic conductivity of m-LTO–M increases. The formation of oxygen vacancies in the m-LTO–M crystal lattice, as in binary oxides, can create donor levels and improve the transport of and electrons. M-doping of the m-LTO structure by replacing cations, in particular lithium, with Zr or Nb atoms noticeably reduces the band gap (Eg) of m-LTO–M supercells. In this case, in the m-LTO–M band structure, the Fermi level shifts to the conduction band and the band gap narrows. Decreasing the Eg value increases the electronic and lithium-ion conductivity of m-LTO–M supercells.

Using the density functional theory (DFT), we investigated the electronic, magnetic and energy properties of Li4Ti5-xMxO12 (M = Zr, Nb; x = 0–0.01) (or c-LTO–Zr (Nb)) supercells, which are isostructural to the high-temperature spinel (cubic; sp.gr. 𝐹𝑑3̅𝑚) modification of the Li4Ti5O12-based anode material (c-LTO) for lithium-ion batteries (LIB). In DFT calculations with a generalized gradient approximation (functional GGA), spin-orbit coupling (SOC) and the Hubbard correction were considered (DFT SGGA+ 𝑈). For the Ti 3d and Zr(Nb) 4d states, pd and dd-model values of the U effective interaction energies were used. To account for the effective Coulomb intra-atomic interaction (U) between particles, the DFT SGGA+U calculations were performed using 𝑈eff = 4 eV, O 2p, Ti 3d, Zr (Nb) 4d. The band structure and density of states (DOS) of c-LTO supercells calculated by DFT SGGA+𝑈 are consistent with both theoretical and experimental data for c-LTO. The theoretical band gap (𝐸g ) is smaller than the experimental value of c-LTO. Taking into account the chemical potentials of the doping impurities, the formation energy of c-LTO–Zr(Nb) was calculated. The decrease in the total energy due to the change in the partial densities of states (PDOS) of the filled spin-up and spin-down subbands indicates that c-LTO–Zr(Nb) is thermodynamically stable. The density of spin-up d-states exceeds the density of spin-down d-states in c-LTO–Zr(Nb), so the 𝐸g values in these structures differ from each other. Doping with Zr(Nb) narrows 𝐸g and improves the electrical conductivity of c-LTO–Zr(Nb) due to the contribution of Zr4+ 4d and Nb3+ 4d orbitals to the particle transport. The Fermi level of the band structure of c-LTO–Zr(Nb) supercells shifts to the conduction band as a result of Zr(Nb) doping. The local magnetic moments of Zr(Nb) impurity atoms in c-LTO–Zr(Nb) are calculated.

In the equilibrium model of the solid surface–adatom system, including a three-dimensional interfacial surface, changes in surface properties are considered, taking into account the chemical potential due to the action of surface tension. The relationship between chemical potential and electrochemical potential of the ith component in an electrochemical cell is analyzed. Using the density functional theory (DFT), the adsorption, electronic, and thermodynamic properties of 2 × 2 × 1 and 3 × 3 × 1 supercells of crystalline compounds AmBn, (, where n and m are stoichiometric coefficients) of the boundary binary systems of the ternary phase diagram of Si–C–Li are studied. The stability of phases AmBn and property calculations are carried out with the exchange-correlation functional within the framework of the generalized gradient approximation (GGA PBE). The parameters of the crystal structures of the compounds AmBn, the adsorption energy of the lithium adatom on a 4H–SiC substrate, the electronic structure, and the thermodynamic properties of supercells are calculated. The thermodynamically stable configurations of the 4H–SiC–Liads supercells having different locations Liads are determined. The DFT GGA PBE calculations of the enthalpy of formation of compounds AmBn are carried out in the ternary Si–C–Li system. Taking into account the changes in the Gibbs free energy in the solid-phase exchange reactions between binary compounds, equilibrium sections (connodes) in the concentration triangle of the Si–C–Li phase diagram are established. An isothermal section of the Si–C–Li phase diagram at 298 K is constructed. The patterns of diffusion processes that are related to the movement of particles on the surface layer of the 6H–SiC sample are analyzed. The activation energy of lithium diffusion in 6H–SiC is calculated from the Arrhenius type relation in two temperature ranges (769–973 K) and (1873–2673 K).

Based on the density functional theory (DFT) with allowance for spin polarization or the local spin density approximation (LSDA), we calculate the adsorption and diffusion properties of a lithium atom on a graphene ( GP ) monolayer with monovacancy ( GP_V ) as the anode material for an Li -ion battery. The DFT LSDA calculations are performed in relaxed 5 × 5 and 6 × 6 GP- Li_ads supercells and based on graphene with the monovacancy + lithium adatom complex GP_V- Li_ads . Based on the calculated values of the adsorption energy of the lithium atom E_ads^Li , the energetically stable location of the lithium adatom Li_ads is determined on a monolayer of supercells in GP- Li_ads and GP_V- Li_ads . The calculation results show that the Li_ads adatom energetically prefers to be adsorbed in the pit position (H-site) rather than adsorbed from above (T-site) of the carbon atom in the monolayer. The DFT LSDA calculated electronic band structure and local total and partial magnetic moment of GP- Li_ads supercell atoms are consistent with the calculations performed by the generalized gradient approximation (GGA)-PBE functional for the H-, B-, and T-sites of graphene. Taking into account the experimentally obtained diffusion coefficients of lithium in two-layer graphene in the structural packing of an AB package and the temperature (263–333 K) dependence of Li diffusion in two-layer graphene, which is described by the Arrhenius law, the diffusion activation energy of Li is calculated at concentrations of x = 0.06–0.51 in LixC12 graphene in the AB packaging.

The local environment of atoms in a semiconductor compound TlInTe2 with tetragonal syngony is studied by the density functional theory (DFT). The introduction of a point defect (indium vacancies) into the TlInTe2 lattice is modeled using supercells. The DFT electronic properties (total and local partial densities of states (PDOS) of electrons) are modeled for the primitive TlInTe2 cell (16 atoms per unit cell) and for the defective TlInTe2 - V_In cell (where V_In is the vacancy In) consisting of 32 atoms. The DFT-GGA calculations of the TlInTe2 - V_In band structure show that the band gap ( E_g ) is E_g = 1.21 eV. This value is significantly different from the experimental value. The Hubbard model is used to correct the interaction of particles in the lattice. The DFT-GGA + U (U is the Hubbard potential) calculated by the TlInTe2 - V_In band gap is E_g = 0.97 eV. For the TlInTe2 - V_In supercell, the energies of the formation of a vacancy, the chemical potential of indium, and the standard enthalpy of the formation of TlInTe2 are calculated. When explaining the effect of various factors on the transport phenomena in TlInTe2, their thermal and electrical conductivity, both the DFT-calculated data and experimental data, are used. Taking into account the experimental data for the p‑TlInTe2 crystals, the mechanism of conduction in the direction of structural chains (c axis of the crystal) is established. From the experimental data in the temperature range T = 148–430 K, the band gap E_g = 0.94 eV and the activation energy of impurity conduction E_t = 0.1 eV (at 210–300 K) are estimated. At temperatures of T ≤ 210 K, DC hopping conduction takes place in the p-TlInTe2 crystals. With this in mind, the following physical parameters are calculated for p-TlInTe2: the density of states localized near the Fermi level, their energy spread, and the average hopping distance.

The results of studying the electronic structure and the influence of the local environment of the copper impurity on the properties and magnetic moment in supercells in Zn1-xCuxO are presented. DFT calculations were carried out in the local electron density (LDA) and generalized gradient approximation (GGA). The band structure of in Zn1-xCuxO was calculated taking into account the correction for spin polarization and the strong electronic interaction. DFT LSDA + U and SGGA + U (U is the Coulomb interaction) calculations made it possible to take into account the contributions of the 3d shells of the Zn and Cu cations to the band spectrum of in Zn1-xCuxO. The introduction of copper into the ZnO lattice leads to a change in the impurity and valence bands of in Zn1-xCuxO. In this case, the bottom of the in Zn1-xCuxO conduction band shifts towards low energies. The total density of electronic states of in Zn1-xCuxO near the Fermi level is mainly determined by the 3d states of Zn and Cu and the 2p state of oxygen. ZnO doped with copper acquires a magnetic moment. The introduction of a vacancy into a supercell in Zn1-xCuxO noticeably changes the local magnetic moment. As the copper concentration in Zn1-xCuxO (x=0, 0.01, and 0.02) increases, the conductivity of the samples in both constant and alternating current increased, and the activation energy of conduction decreased. Keywords: ZnO, copper doping, density functional theory, band calculations, electronic structure, localized magnetic moment, defect formation energies, Zn1-xCuxO, charge transfer, parameters of localized states.

The band structure, density of states, and electronic properties of a 32-atomic supercell of a semiconductor compound TlGaS2 containing neodymium are calculated. On the grown new single crystals of TlGaS2: Nd3 + (0.3 mol% Nd2S3), experimental results on the physical properties have been obtained. The temperature (93–538 K) and frequency (5104–3.5107 Hz) dependences of the dc and ac conductivity and the frequency dispersion of the dielectric coefficients of TlGaS2: Nd3+ single crystals have been studied. It was found that in TlGaS2: Nd3 +, in the entire studied frequency range, there are losses due to electrical conductivity, and the charge transfer has a hopping character. The parameters of localized states are estimated, such as the density of localized states near the Fermi level and their spread, the average hopping time and distance, and the concentration of deep traps responsible for the dc and ac conductivity in TlGaS2: Nd3+.

The results of studies by the density functional theory (DFT) method of the density of the electronic states (DOS) of supercells of the interface of defective graphene/Ge are presented. The regularities of the change in DOS in the series graphene/Ge → graphene + vacancy/Ge (GPV) are studied. The features of the distribution of the density of electronic states at the ordered vacancy–graphene/Ge interface are discussed. The nature of the bond between graphene and germanium and the adsorption properties of the GPV–Ge system are studied based on the DFT calculations and physicochemical modeling.

Представлены результаты исследования электронной структуры, влияния локального окружения примеси Cu на свойства и формированный магнитный момент в суперъячейках Zn1-xCuxO со структурой вюртцита. В приближении локальной электронной плотности (LDA) и обобщенной градиентной аппроксимации (GGA) с поправкой на спиновую поляризацию и сильные электронные взаимодействия (U --- кулоновское взаимодействие) в 3d-оболочке катионов Zn и Cu (методы DFT LSDA + U и SGGA + U) проведены расчеты зонного спектра: зонная структура, плотность состояний электронные и магнитные свойства. Установлено, что легированные медью кристаллы на основе ZnO являются прямозонными полупроводниками. Представлены результаты ab initio моделирования энергии образования дефектов в легированном медью оксиде цинка, содержащего ряд устойчивых собственных и примесных дефектов в различных зарядовых состояниях. В широком интервале частот проанализированы частотные зависимости электрических и диэлектрических характеристик образцов Zn1-xCuxO (где x=0, 0.01 и 0.02). Показано, что в области частот 1.8·10^4-4.3·105 Hz ac-проводимость Zn1-xCuxO подчинялась закономерности, характерной для прыжковой модели переноса заряда по локализованным вблизи уровня Ферми состояниям. Определены основные параметры локализованных состояний в Zn1-xCuxO. Ключевые слова: ZnO, легирование медью, теория функционала плотности, зонные расчеты, электронная структура, локализованный магнитный момент, энергии образования дефектов, перенос заряда, параметры локализованных состояний.

Calculations of the band structure and density of states for supercells of TlInS2 and TlInS2 semiconductor crystals with monoclinic singony within the density functional theory (DFT) are presented. In DFT calculations, the Coulomb repulsion (the Hubbard parameter (U)) was taken into account in order to correctly describe the band gap (Eg) of crystals. It is shown that the maximum of the valence band and the minimum of the conduction band of TlInS2 are located at the center (point ) of the Brillouin zone, which points to the direct energy of the band gap of the TlInS2 and TlInS2 crystals. Thrue results of calculating the band structure and features of the distribution of the density of electronic states in TlInS2 and TlInS2 are discussed. TlInS2 single crystals doped with 0.1 mol.% tin (TlInS2<0.1 mol.% Sn>) were synthesized and then grown by the Bridgman--Stockbarger method. The frequency dispersion of the dielectric coefficients and conductivity of a TlInS2 and TlInS2<0.1 mol.% Sn> single crystals in the frequency range f=5·104-3.5·107 Hz is studied. It is shown that relaxation losses occur in TlInS2. A hopping mechanism of ac charge transfer in TlInS2 has been established. In TlInS2, the parameters of localized states, such as the density of states near the Fermi level and their energy spread, the average hopping time and distance, and the concentration of deep traps, are estimated. The optical properties of TlInS2 and TlInS2<0.1 mol.% Sn> single crystals have been studied. The values of Eg for direct optical transitions in TlInS2 and TlInS2<0.1 mol.% Sn> crystals were obtained from the optical absorption spectra. It has been shown that the introduction of 0.1 mol.% Sn, which replaces indium atoms, into TlInS2 reduces the value of Eg, for example, at 150 K from 2.539(TlInS2) to 2.486 eV (TlInS2<0.1 mol.% Sn>). From optical measurements, the average temperature coefficient of the band gap d Eg/d T=-7·10-4 eV/K for TlInS2 was calculated. The decrease in the band gap of the TlInS2Sn> single crystal with respect to TlInS2 is 16 meV at 300 K and 53 meV at 150 K. Keywords: supercell, semiconductor TlInS2, tin doping, monoclinic syngony, density functional theory, electronic structure, single crystals, dielectric properties, optical absorption, charge transfer, parameters of localized states.

The results of the theoretical investigation of the local structural changes and adsorption characteristics of the graphene (GP) surface in the presence of a vacancy + Au ads adatom complex are presented. Based on the density functional theory (DFT), the adsorption properties of Au ads at the surface of GP supercells containing 50 carbon atoms with vacancies (GP⟨Au_ads⟩ , GP_V⟨Au_ads⟩ ) are calculated. The most stable configuration of GP_V⟨Au_ads⟩ supercells with a vacancy + Au ads adatom complex is determined. The effect that an Au ads adatom has on the band structure and local magnetic moment in GP_V⟨Au_ads⟩ is calculated. The data are analyzed based on the equilibrium atomic configuration GP_V⟨Au_ads⟩ , local density of electronic states, and spin polarization. The calculations are made using the exchange-correlation functional in a local electron-spin density approximation (LSDA).

Using the methods of differential thermal analysis and X-ray powder diffraction, the Т–х phase diagram of the Li2O⋅2B2O3–Yb2O3⋅B2O3 system has been constructed. Phase diagram of this system belongs to the eutectic type and is characterized by the formation of limited Li2O⋅2B2O3–based solid solutions. The region of limited (1 – х)Li2O⋅B2O3–хYb2O3⋅B2O3 solid solutions at 298–1038 K is x = 0–0.1 mole fraction of Yb2O3⋅B2O3 (or α-Li2O⋅2B2O3). Eutectic coordinates: 1038 K and ~17 mol % Yb2O3⋅B2O3. Depending on the thermal history, (1 – х)Li2O⋅2B2O3–хYb2O3⋅B2O3 (x = 0–0.1) solid solutions are formed both in the form of polycrystals (annealed) and in the form of amorphous glasses (quenched). Glassy and polycrystalline samples of solid solutions α-Li2O⋅2B2O3 (x = 0, 0.05, and 0.1) were synthesized and their physico-chemical properties were studied. The temperature dependence of the standard Gibbs energy of the reaction of formation of solid solutions is estimated (0 ≤ х ≤ 0.1 at 573–1073 K). It is shown that the formation reaction of a solid solution based on Li2O⋅2B2O3 in the range 0 ≤ х ≤ 0.1 mole fraction Yb2O3⋅B2O3 is thermodynamically possible under standard conditions. Measured the electrical properties of (1 – х)Li2O⋅2B2O3–хYb2O3⋅B2O3 (x = 0, 0.05, 0.1) glass samples solid solutions (x = 0–0.1) in the temperature range from 298 to 575 K. The temperature dependences of the direct current (dc) conductivity of α-Li2O⋅2B2O3–samples with different thermal histories (annealing or quenching) differ from each other. It was shown that the introduction of Yb2O3⋅B2O3 (x = 0–0.1) into (1 – х)Li2O⋅2B2O3–хYb2O3⋅B2O3 glasses reduces the conductivity of the samples. The activation energies of conductivity of the glass samples are determined (66.6–90.7 kJ/mol). At temperatures >575 K, the conductivity of α-Li2O⋅2B2O3 glasses deviates from the Arrhenius equation.

The properties of hexagonal gallium monosulphide (GaS) were modeled within the framework of the density functionality theory (DFT) taking into account the impact of vacancies related to a short range ordered structure. It is shown that electron irradiation of a GaS monolayer causes a decrease in conductivity due to formation of point defects. The band structure, density of states and energy properties of GaS supercells with 36 and 48 atoms with monovacancies were calculated. DFT calculations were performed to obtain values of the formation energy of GaS and Ga and S atom vacancies, as well as to determine the degree of vacancies' impact on the properties. Impact of GaS compound composition on the chemical potential value was studied taking into account the Ga-S phase diagram. Key words: modeling, DFT calculation, GaS supercells, point defects, energy structure, density of states, formation energy, chemical potential.

Using the methods of differential thermal analysis and X-ray powder diffraction, the Т–х phase diagram of the Li 2 O⋅2B 2 O 3 –Yb 2 O 3 ⋅B 2 O 3 system has been constructed. Phase diagram of this system belongs to the eutectic type and is characterized by the formation of limited Li 2 O⋅2B 2 O 3 –based solid solutions. The region of limited (1 – х )Li 2 O⋅B 2 O 3 – х Yb 2 O 3 ⋅B 2 O 3 solid solutions at 298–1038 K is x = 0–0.1 mole fraction of Yb 2 O 3 ⋅B 2 O 3 (or α-Li 2 O⋅2B 2 O 3 ). Eutectic coordinates: 1038 K and ~17 mol % Yb 2 O 3 ⋅B 2 O 3 . Depending on the thermal history, (1 – х )Li 2 O⋅2B 2 O 3 – х Yb 2 O 3 ⋅B 2 O 3 ( x = 0–0.1) solid solutions are formed both in the form of polycrystals (annealed) and in the form of amorphous glasses (quenched). Glassy and polycrystalline samples of solid solutions α-Li 2 O⋅2B 2 O 3 ( x = 0, 0.05, and 0.1) were synthesized and their physico-chemical properties were studied. The temperature dependence of the standard Gibbs energy of the reaction of formation of solid solutions is estimated (0 ≤ х ≤ 0.1 at 573–1073 K). It is shown that the formation reaction of a solid solution based on Li 2 O⋅2B 2 O 3 in the range 0 ≤ х ≤ 0.1 mole fraction Yb 2 O 3 ⋅B 2 O 3 is thermodynamically possible under standard conditions. Measured the electrical properties of (1 – х )Li 2 O⋅2B 2 O 3 – х Yb 2 O 3 ⋅B 2 O 3 ( x = 0, 0.05, 0.1) glass samples solid solutions ( x = 0–0.1) in the temperature range from 298 to 575 K. The temperature dependences of the direct current (dc) conductivity of α-Li 2 O⋅2B 2 O 3 –samples with different thermal histories (annealing or quenching) differ from each other. It was shown that the introduction of Yb 2 O 3 ⋅B 2 O 3 ( x = 0–0.1) into (1 – х )Li 2 O⋅2B 2 O 3 – х Yb 2 O 3 ⋅B 2 O 3 glasses reduces the conductivity of the samples. The activation energies of conductivity of the glass samples are determined (66.6–90.7 kJ/mol). At temperatures >575 K, the conductivity of α-Li 2 O⋅2B 2 O 3 glasses deviates from the Arrhenius equation.

В рамках теории функционала плотности (DFT) моделированы свойства гексагонального моносульфида галлия (GaS) с учетом влияния вакансий, связанных с ближнеупорядоченной структурой. Показано, что электронное облучение монослоя GaS приводит к уменьшению проводимости за счет образования точечных дефектов. Рассчитаны зонная структура, плотность состояний и энергетические свойства суперъячеек GaS с 36 и 48 атомами с моновакансиями. DFT-расчетами получены значения энергии образования GaS и вакансий атомов Ga и S, а также определена степень влияния вакансий на свойства. С учетом фазовой диаграммы Ga-S изучено влияние состава соединения GaS на величину химического потенциала. Ключевые слова: моделирование, DFT-расчет, суперъячейки GaS, точечные дефекты, энергетическая структура, плотность состояний, энергия образования, химический потенциал.

The band structure, density of states, and electronic properties of a 32-atomic supercell of a semiconductor compound TlGaS2 containing neodymium are calculated. On the grown new single crystals of TlGaS2 : Nd3+ (0.3 mol% Nd2S3), experimental results on the physical properties have been obtained. The temperature (93-538 K) and frequency (5·104-3.5·107 Hz) dependences of the dc and ac conductivity and the frequency dispersion of the dielectric coefficients of TlGaS2 : Nd3+ single crystals have been studied. It was found that in TlGaS2 : Nd3+, in the entire studied frequency range, there are losses due to electrical conductivity, and the charge transfer has a hopping character. The parameters of localized states are estimated, such as the density of localized states near the Fermi level and their spread, the average hopping time and distance, and the concentration of deep traps responsible for the dc and ac conductivity in TlGaS2 : Nd3+. Keywords: DFT calculation, TlGaS2 supercell, neodymium doping, energy structure, density of states, dielectric properties, charge transfer, TlGaS2 : Nd3+ single crystal, direct and alternating current.

Using the density functional theory (DFT) in the local electron spin density approximation (LSDA), 2x2x2 supercells based on the Ti 3 Sb compound have been studied. The supercells contained their own vacancies and doped lithium atoms replacing Ti and/or Sb. The DFT-LSDA method was used to calculate the structural, electronic, and magnetic properties, the enthalpy of formation, and the cohesion energy of supercells of two modifications of the Ti 3 Sb compound. We studied supercells with cubic system (A15 type structure; a=5.217 Angstrem) and tetragonal system (D8 m type structure; a=10.457 Angstrem, c=5.258 Angstrem). It has been established that the distribution of the density of states of the Ti 3 Sb cubic system has a more metallic character than for the D8 m Ti 3 Sb modification. The enhancement of "metallicity" in the cubic modification A15 Ti 3 Sb is associated with an increase in the Ti-Sb interatomic distance in the crystal. Due to this, the degree of metallic bonding increases during the electronic interaction between Ti and Sb atoms near the Fermi level in Ti 3 Sb. In DFT calculations, the spin-polarized density of states was taken into account. It has been established that in both modifications (A15 and D8 m ) of Ti 3 Sb near the Fermi level for s-, p-, d-states with spin "up" and spin "down" there is a spin imbalance in the population of energy levels. Defect-containing supercells based on Ti 3 Sb were studied by DFT-LSDA calculations. It is shown that Ti and/or Sb vacancies in the lattices of Ti 3 Sb crystals of both modifications (A15 and D8 m ) increase the magnetic moment (M) as compared to the value of M (M=0.08 μ B ) of a "pure" Ti 3 Sb crystal. Considering that Al5 Ti 3 Sb is also interesting as a material for Li-ion batteries, we studied Ti 3 Sb-Li supercells doped with lithium. Li-doping and the creation of own Ti and/or Sb vacancies changes the distance between atoms in Ti 3 Sb. Correspondingly, the resulting local magnetic moments near the Ti or Sb vacancies also change. The enthalpy of formation and magnetic moment of Ti 3 Sb and Ti 3 Sb-Li based supercells are calculated. DFT calculations of the structural stability of binary compounds (phases) have been carried out, and the stability of conodes between phases in the Ti-Sb-Li system has been established. The isothermal section of the Ti-Sb-Li system was plotted at 298 K. It is shown that the introduction of various lithium concentrations (≤6.25 at.% Li) into the Ti 3 Sb (Space group Pm3 n; N 223; a=5.217 Angstrem) crystal lattice reduces the partial magnetic moment of Ti in the Ti 3 Sb-Li supercell. Keywords: Ti 3 Sb intermetallic compounds, A15 cubic modification, D8 m tetragonal modification, doping with lithium, Ti 3 Sb-Li, DFT-LSDA calculations, supercell, electronic and magnetic properties, Ti-Sb-Li phase stability.