## Linearized Augmented(선형화된 증강)란 무엇입니까?

Linearized Augmented 선형화된 증강 - In this work we investigated the structural, electronic and elastic properties of TlN, TlP, TlAs and TlSb compounds in the zinc-blende phase, the lattice parameter, bulk modulus, band structure, and elastic constants have been calculated by employing the full potential linearized augmented plane wave method based on density functional theory of the exchange-correlation potentials including local density approximation, PBE generalized gradient, and Wu-Cohen generalized gradient are used.^{[1]}A full potential linearized augmented plane wave (FP LAPW) method has been employed in conjunction with the generalized gradient approximation (GGA) to investigate the influence of increasing the concentration of beryllium and tellurium atoms with 0.

^{[2]}All the calculations were performed with the full potential linearized augmented plane wave method as used in the WIEN2k program package.

^{[3]}Based on Density Functional Theory (DFT) and using full Potential-linearized Augmented Plane Wave (FP-LAPW) method with the Local Density Approximation and the Generalized Gradient Approximation (GGA), implemented in the Wien2k package, we have investigated electronic and optical properties of all the compositions.

^{[4]}In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ab initio method (the Full-Potential Linearized Augmented Plane Waves plus Local Orbitals, LAPW+lo) on the framework of the Generalized Gradient Approximation plus U (GGA+U) level.

^{[5]}The calculations are performed using a full-potential linearized augmented plane wave method based on density functional theory in the generalized gradient approximation of Perdew-Burke-Ernzerhof.

^{[6]}The calculations are performed by the full-potential linearized augmented plane wave method (FLAPW) with allowance for the generalized gradient approximation (PBE-GGA).

^{[7]}The structural, electronic and magnetic properties of full- Heusler alloys X2VSi (X = Ti, Co), and their quaternary compounds TiCoVSi and CoTiVSi, are determined using the full potential linearized augmented plane waves (FP- LAPW) method.

^{[8]}The calculations were performed by full-potential linearized augmented plane wave method (FP-LAPW) as part of the density-functional theory (DFT).

^{[9]}The ground-state electronic properties of CeOs4As12 have been investigated within the framework of full-potential linearized augmented plane wave method.

^{[10]}The electronic structure and optical properties of CaThO3, SrThO3 and BaThO3 in cubic perovskite structure are calculated using a density functional theory with full-potential linearized augmented.

^{[11]}Here, we have investigated the thermoelectric properties of FeMnScGa alloy by combined use of full potential linearized augmented plane-wave (FP-LAPW) method and Boltzmann transport theory implemented in Wien2K and BoltzTraP code, respectively.

^{[12]}In this report, the structural, electronic, magnetic and thermoelectric properties of CoX′NbGa (X′ = Cr, Mn, Fe) quaternary Heusler alloys are investigated using the full potential linearized augmented plane wave method in combination with the semi-classical Boltzmann transport theory.

^{[13]}All properties of Ca1−xVxS compounds are achieved using the full potential linearized augmented plane wave (FP-LAPW) method with a density functional theory (DFT) implemented in WIEN2 K code.

^{[14]}The first principle calculations based on density functional theory using full potential linearized augmented plane wave method was performed on the quaternary Heusler alloys KSrNZ (Z = O, S, and Se).

^{[15]}Based on the first principles calculations using a full potential linearized augmented plane wave (FP-LAPW) method in the modified Becke–Johnson (mBJ) approximation, we calculated the electronic, optical and thermodynamic properties of $$ {\text{Zn}}_{1 - x} {\text{Be}}_{x} {\text{O}} $$Zn1-xBexO for different Be concentrations ($$ 0 \le x \le 1 $$0≤x≤1).

^{[16]}Based on a first-principle calculation and using the FP-LAPW full-linearized augmented p.

^{[17]}First principles calculations based on density functional theory is used to study the structural, electronic, and magnetic properties of novel CoFeNbZ (Z = Al, Si, Ge, Sn) quaternary Heusler alloys with the full-potential linearized augmented plane wave (FP-LAPW) method.

^{[18]}Full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) is used to investigate the structural, electronic and magnetic properties of Fe and Ni (3d transition metal) substituted Rock-salt wide band gap insulator M g 1 - x M x O (M = Fe, Ni).

^{[19]}Structural, elastic, electronic and magnetic properties of the quaternary Heusler alloys are calculated using the full-potential linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) and implemented in WIEN2k code.

^{[20]}First-principles calculations based on the density functional theory (DFT) within full-potential linearized augmented plane wave method (FP-LAPW) were carried out to investigate the structural, electronic and magnetic properties of Rh2CrZ (Z = Al, Ga, In) Heusler alloys.

^{[21]}Using the full potential Linearized augmented Plane Wave (FP-LAPW) method to the density functional theory (DFT) as part of the Generalized Gradient Approximation (GGA), we investigated the structural, electronic, elastic, thermodynamic, and thermoelectric properties of ternary XHfGe (X = Ni and Pd) Half-Heusler alloys.

^{[22]}Eemploying the all electron full potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method based on density functional theory (DFT) structural, electronic, optical, and transport properties of compounds NaGaX2 (X = S, Se, and Te) in tetragonal phase have been investigated at ground state.

^{[23]}We have calculated the lattice parameter a, the bulk modulus B 0 , its pressure derivative B ’ 0 and the density of states (DOS) by using the full potential-linearized augmented plane wave method within the density functional theory (DFT).

^{[24]}5%) are investigated using the ab initio full-potential linearized augmented plane wave (FP-LAPW) method.

^{[25]}In this work, the structural, electronic and optical properties of pure and aluminum (Al) doped gallium phosphide (GaP) in zinc-blende (ZB) phase are elaborated using full potential linearized augmented plane wave (FP-LAPW) method as implemented in Wien2K code.

^{[26]}These properties are calculated by using full potential linearized augmented plane wave (FP-LAPW) method with different approximations of exchange and correlations.

^{[27]}A full heusler alloy Ru2MoSb is studied using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT).

^{[28]}In this paper, we are studying the quaternary Heusler alloy NbRhCrAl, using the full potential linearized augmented plane wave and the generalized gradient approximation of the exchange and correlation potential methods.

^{[29]}Half-metallic properties of SrYO2 (Y = Sc, Ti, V, and Cr) full-Hensler compounds were studied using full-potential linearized augmented plane wave method based on density functional theory.

^{[30]}In this respect, the present contribution deals with the structural and electronic properties of AlAs1-xBix using full-potential linearized augmented plane wave method.

^{[31]}In this paper, a systematic investigation of electronic structure and optical properties of quaternary chalcopyrite semiconductors Cu2ZnGeS4 and Cu2ZnGeSe4 in stannite and kesterite structures using the full-potential linearized augmented plane wave method are presented.

^{[32]}5% and 25%) have been investigated using full potential linearized augmented plane wave (FPLAPW) method based on density functional theory (DFT) as implemented in WIEN2k code.

^{[33]}In this work, the structural, electronic, optical and thermoelectric properties of Ae3PbS (Ae = Ca, Sr and Ba) compounds have been predicted using first principles calculations based on the full-potential linearized augmented plane-wave (FP-LAPW) method and semiclassical Boltzmann transport theory.

^{[34]}In this work, we report the results of theoretical calculations on structural, electronic, optical and thermodynamic properties of SrFCuTe compound using full-potential linearized augmented plane-wave (FP-LAPW) method and quasi-harmonic Debye model.

^{[35]}The structural, elastic, electronic and magnetic properties of the cubic PtONa3 anti-perovskite are investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) method base.

^{[36]}Calculations were carried out using WIEN2k code based on a non-relativistic full potential linearized augmented plan wave (FP-LAPW) method within the density functional theory (DFT).

^{[37]}The experimental Compton profile is compared with the corresponding theoretical profile, calculated using the full-potential linearized augmented plane wave method based on the local-density approximation.

^{[38]}Spin-dependent band structures, the electron and spin transport, and the formation of magnetic field in the single-walled chiral gold nanotubes (n1, n2) are calculated using a relativistic linearized augmented cylindrical wave method.

^{[39]}The structural, elastic, electronic, magnetic and thermodynamic properties of Co2TaGa full-Heusler alloy are investigated using density functional theory-based full-potential linearized augmented plane waves method.

^{[40]}In this work, we use the full potential linearized augmented plane wave (FP-LAPW + lo) method under the framework of spin polarization density functional theory (SP-DFT) to study the structural properties of diluted magnetic semiconductors alloys, Mg1−xCrxSe (x = 0.

^{[41]}The structural, elastic, electronic, and magnetic properties of Sr2CrMoO6 have been studied using first-principles calculations based on the full-potential linearized augmented plane-wave method.

^{[42]}We have used two full-potential methods: full potential linearized augmented plane wave (FP-LAPW) implemented in WIEN2k code and full-potential local-orbital minimum-basis in FPLO code.

^{[43]}227) space group and crystallize in the MgCu2 structure are studied using the all-electrons full potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k code.

^{[44]}Using the full Potential linearized augmented plane wave (FP-LAPW) method based on functional density theory (DFT) implemented in Wien2k code, structural, electronic and magnetic properties of intermetallic compounds Re3Pd2Sn2 (Re Yb, Eu) are calculated.

^{[45]}The numerical work on the electronic and magnetic structural parameters of Rh2MnTi${\text {Rh}}_{\mathrm {2}}\text {MnTi}$ crystal was carried out within the density functional theory level as implemented in all-electron full-potential linearized augmented plane wave (FP-LAPW) method.

^{[46]}We have investigated the electronic structure of the 3d1 perovskites SrVO3, CaVO3, and YTiO3 by performing ab initio full-potential linearized augmented plane wave band-structure calculations within the density functional theory framework.

^{[47]}Density functional theory has been employed to calculate the fundamental properties of the films using full–potential linearized augmented plane–wave method.

^{[48]}We have analyzed the structural stability, thermodynamic, elastic and transport properties of half-metallic ferromagnetic Co2MnAs alloy by full-potential linearized augmented plane-wave method.

^{[49]}The solid-state structures of Sodium (Na), Titanium (Ti), Diamond and Graphite, Sodium Chloride (NaCl), Magnesium Oxide (MgO), Cadmium (II) Iodide (CdI2) and Zirconium Chloride (ZrCl) have been explored in details using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPLAPW+lo) embodied in the WIEN2k package code.

^{[50]}

이 연구에서 우리는 아연 혼합 단계에서 TlN, TlP, TlAs 및 TlSb 화합물의 구조적, 전자적 및 탄성 특성을 조사했으며 격자 매개변수, 벌크 모듈러스, 밴드 구조 및 탄성 상수는 선형화된 전체 전위를 사용하여 계산되었습니다. 국소 밀도 근사, PBE 일반화 기울기 및 Wu-Cohen 일반화 기울기를 포함하는 교환 상관 전위의 밀도 함수 이론에 기반한 증강 평면파 방법이 사용됩니다.

^{[1]}베릴륨 및 텔루르 원자의 농도를 0으로 증가시키는 영향을 조사하기 위해 GGA(generalized gradient approximation)와 함께 전체 전위 선형화 평면파(FP LAPW) 방법이 사용되었습니다.

^{[2]}모든 계산은 WIEN2k 프로그램 패키지에 사용된 전체 전위 선형화 평면파 방식으로 수행되었습니다.

^{[3]}밀도 기능 이론(DFT)을 기반으로 Wien2k 패키지에서 구현된 국부 밀도 근사 및 일반화 기울기 근사(GGA)와 함께 전체 전위 선형화 평면파(FP-LAPW) 방법을 사용하여 전자 및 광학 특성을 조사했습니다. 모든 작곡의.

^{[4]}이 연구에서 스피넬 ZnFe2O4(ZFO)의 구조적, 전자적 및 자기적 응답에 대한 결함(산소 결손, 양이온 역전)의 영향은 ab initio 방법(전전위) 기반 밀도 기능 이론(DFT)을 사용하여 연구됩니다. Generalized Gradient Approximation plus U(GGA+U) 수준의 프레임워크에서 Linearized Augmented Plane Waves plus Local Orbitals, LAPW+lo).

^{[5]}nan

^{[6]}nan

^{[7]}nan

^{[8]}nan

^{[9]}nan

^{[10]}nan

^{[11]}nan

^{[12]}이 보고서에서 CoX'NbGa(X' = Cr, Mn, Fe) 4차 Heusler 합금의 구조적, 전자적, 자기적 및 열전적 특성은 반고전적 볼츠만 수송과 결합하여 전체 전위 선형화된 증강 평면파 방법을 사용하여 조사됩니다. 이론.

^{[13]}nan

^{[14]}nan

^{[15]}nan

^{[16]}첫 번째 원칙 계산을 기반으로 하고 FP-LAPW 완전 선형화 증강 p를 사용합니다.

^{[17]}nan

^{[18]}nan

^{[19]}4차 Heusler 합금의 구조, 탄성, 전자 및 자기 특성은 밀도 기능 이론(DFT)의 프레임워크에서 전전위 선형화 평면파(FP-LAPW) 방법을 사용하여 계산되고 WIEN2k 코드로 구현됩니다.

^{[20]}nan

^{[21]}nan

^{[22]}NaGaX2(X = S, Se 및 Te 화합물의 밀도 기능 이론(DFT) 구조, 전자, 광학 및 수송 특성을 기반으로 하는 전체 전자 전체 전위 선형화 평면파와 국부 궤도(FP-LAPW + lo) 방법 사용 ) 정방형 위상에서 바닥 상태에서 조사되었습니다.

^{[23]}nan

^{[24]}5%)는 ab initio 전전위 선형화 평면파(FP-LAPW) 방법을 사용하여 조사됩니다.

^{[25]}nan

^{[26]}nan

^{[27]}nan

^{[28]}이 논문에서 우리는 4차 Heusler 합금 NbRhCrAl을 연구하고 있으며, 선형화 평면파의 전체 전위와 교환 및 상관 전위 방법의 일반화된 기울기 근사를 사용합니다.

^{[29]}nan

^{[30]}nan

^{[31]}nan

^{[32]}nan

^{[33]}이 연구에서 Ae3PbS(Ae = Ca, Sr 및 Ba) 화합물의 구조, 전자, 광학 및 열전 특성은 전전위 선형화 평면파(FP-LAPW) 방법 및 반고전적 볼츠만 수송 이론.

^{[34]}이 연구에서는 전전위 선형화 평면파(FP-LAPW) 방법과 준고조파 Debye 모델을 사용하여 SrFCuTe 화합물의 구조, 전자, 광학 및 열역학적 특성에 대한 이론적 계산 결과를 보고합니다.

^{[35]}큐빅 PtONa3 안티 페로브스카이트의 구조적, 탄성, 전자적 및 자기적 특성은 전전위 선형화 평면파(FP-LAPW) 방법 기반을 통해 조사됩니다.

^{[36]}nan

^{[37]}nan

^{[38]}단일벽 키랄 금 나노튜브(n1, n2)에서 스핀 의존성 밴드 구조, 전자 및 스핀 수송, 자기장 형성은 상대론적 선형 증강 원통파 방법을 사용하여 계산됩니다.

^{[39]}nan

^{[40]}이 연구에서 우리는 스핀 분극 밀도 기능 이론(SP-DFT)의 틀에서 전체 전위 선형화 평면파(FP-LAPW + lo) 방법을 사용하여 희석된 자기 반도체 합금, Mg1-xCrxSe( x = 0.

^{[41]}nan

^{[42]}nan

^{[43]}nan

^{[44]}nan

^{[45]}nan

^{[46]}우리는 밀도 함수 이론 프레임워크 내에서 초기 전전위 선형화 평면파 대역 구조 계산을 수행하여 3d1 페로브스카이트 SrVO3, CaVO3 및 YTiO3의 전자 구조를 조사했습니다.

^{[47]}nan

^{[48]}nan

^{[49]}나트륨(Na), 티타늄(Ti), 다이아몬드 및 흑연, 염화나트륨(NaCl), 산화마그네슘(MgO), 카드뮴(II) 요오드화물(CdI2) 및 염화지르코늄(ZrCl)의 고체 상태 구조가 탐구되었습니다. 컴퓨터 전자 밀도 방법을 사용한 세부 정보; 전전위 선형화 평면파(FPLAPW) 방법과 WIEN2k 패키지 코드에 구현된 국부 오비탈(FPLAPW+lo).

^{[50]}

## density functional theory 밀도 함수 이론

Based on Density Functional Theory (DFT) and using full Potential-linearized Augmented Plane Wave (FP-LAPW) method with the Local Density Approximation and the Generalized Gradient Approximation (GGA), implemented in the Wien2k package, we have investigated electronic and optical properties of all the compositions.^{[1]}In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ab initio method (the Full-Potential Linearized Augmented Plane Waves plus Local Orbitals, LAPW+lo) on the framework of the Generalized Gradient Approximation plus U (GGA+U) level.

^{[2]}The electronic structure and optical properties of CaThO3, SrThO3 and BaThO3 in cubic perovskite structure are calculated using a density functional theory with full-potential linearized augmented.

^{[3]}All properties of Ca1−xVxS compounds are achieved using the full potential linearized augmented plane wave (FP-LAPW) method with a density functional theory (DFT) implemented in WIEN2 K code.

^{[4]}The first principle calculations based on density functional theory using full potential linearized augmented plane wave method was performed on the quaternary Heusler alloys KSrNZ (Z = O, S, and Se).

^{[5]}First principles calculations based on density functional theory is used to study the structural, electronic, and magnetic properties of novel CoFeNbZ (Z = Al, Si, Ge, Sn) quaternary Heusler alloys with the full-potential linearized augmented plane wave (FP-LAPW) method.

^{[6]}Full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) is used to investigate the structural, electronic and magnetic properties of Fe and Ni (3d transition metal) substituted Rock-salt wide band gap insulator M g 1 - x M x O (M = Fe, Ni).

^{[7]}First-principles calculations based on the density functional theory (DFT) within full-potential linearized augmented plane wave method (FP-LAPW) were carried out to investigate the structural, electronic and magnetic properties of Rh2CrZ (Z = Al, Ga, In) Heusler alloys.

^{[8]}Using the full potential Linearized augmented Plane Wave (FP-LAPW) method to the density functional theory (DFT) as part of the Generalized Gradient Approximation (GGA), we investigated the structural, electronic, elastic, thermodynamic, and thermoelectric properties of ternary XHfGe (X = Ni and Pd) Half-Heusler alloys.

^{[9]}A full heusler alloy Ru2MoSb is studied using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT).

^{[10]}5% and 25%) have been investigated using full potential linearized augmented plane wave (FPLAPW) method based on density functional theory (DFT) as implemented in WIEN2k code.

^{[11]}Calculations were carried out using WIEN2k code based on a non-relativistic full potential linearized augmented plan wave (FP-LAPW) method within the density functional theory (DFT).

^{[12]}The numerical work on the electronic and magnetic structural parameters of Rh2MnTi${\text {Rh}}_{\mathrm {2}}\text {MnTi}$ crystal was carried out within the density functional theory level as implemented in all-electron full-potential linearized augmented plane wave (FP-LAPW) method.

^{[13]}Density functional theory has been employed to calculate the fundamental properties of the films using full–potential linearized augmented plane–wave method.

^{[14]}The theoretical investigations were conducted using the density functional theory (DFT) as implemented in the Wien2k package which is based on the full potential linearized augmented plane wave (FPLAPW).

^{[15]}Based on the density functional theory (DFT), the full-potential linearized augmented plane wave with local orbital (FP-L/APW+lo) technique is now employed in this approach to understand the structural, electronic, and magnetic properties of simple cubic oxide perovskite NdGaO3 compound.

^{[16]}Structural, electronic and optical properties of Cu2ZnGe(S/Se)4 semiconductor materials in their kesterite and stannite phase have been investigated using density functional theory (DFT) approach using full potential linearized augmented plane wave (FP-LAPW) method.

^{[17]}Structural, mechanical, electronic and thermoelectric properties of the Strontium iridate perovskite SrIrO 3 have been examined within the density functional theory based on the full potential-linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code.

^{[18]}In the present computational study, we have explored the structural, electronic and optical properties of ZnTe, CdTe and HgTe binary compounds and their ternary alloys ZnxCd1-xTe, ZnxHg1-xTe and CdxHg1-xTe as well as their ordered quaternary ZnxCdyHg1-x-yTe alloys using the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory.

^{[19]}75, and 1)-doped alloys have been assured through the spin-polarized density functional theory (DFT), and they are performed by employing the full-potential linearized augmented plane waves plus local orbitals (FP-L/APW + lo) method that is implemented in the WIEN2k package.

^{[20]}In the present investigation the exchange-correlation potential of Perdew-Burke-Ernzerhof (PBE) was used in the framework of the density functional theory (DFT) implemented in the WIEN2k code that uses the linearized augmented plane waves (FP-LAPW) as an approximation of the basis for the Kohn-Sham orbitals, to calculate the optical properties and electronic structure of TiO2 anatase doped with N and/or F.

^{[21]}Density functional theory (DFT) calculations using full potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k code have been performed to investigate the structural, electronic and optical properties of copper iodide (γ- CuI) in zinc blende phase.

^{[22]}The density functional theory based full-potential linearized augmented-plane-wave plus local-orbital (FP-L(APW + lo)) method has been adopted to carry out this study.

^{[23]}We have performed first-principles calculations on orthorhombic antimony sulphide (Sb2S3) nanowire using full-potential linearized augmented plane wave (FP-LAPW) method based on the density-functional theory (DFT) as implemented in WIEN2k package to investigate the electronic and optical properties.

^{[24]}ABSTRACT The first principles calculations of structural and magnetic properties of the Heusler material Mn2NiAl, have been studied using a full potential linearized augmented plane wave (FP-LAPW) within the density-functional theory (DFT).

^{[25]}The study includes the investigation of structural, electronic and thermal and thermodynamic properties using full potential linearized augmented plane wave (FP-LAPW) method under the frame work of Density Functional Theory (DFT) by employing WIEN2k code.

^{[26]}The structural, elastic and anisotropic properties for rare earth manganites compound YMnO3 in ferromagnetic state with hexagonal structure, have been investigated using the ab initio calculations based on the density functional theory, this calculations were based on the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA).

^{[27]}Electronic structure, magnetic, mechanical and thermodynamic properties of perovskites oxide Ba2CdOsO6 have been calculated within well know density functional theory via full potential linearized augmented plane wave (FP-LAPW) method.

^{[28]}In this work, the structural, electronic and thermoelectric properties of Ta-based half-Heusler TaXY (X = Ru, Rh; X = Sb, Bi, Sn and Pb) have been investigated using the full-potential linearized augmented plane-wave (FP-LAPW) method within the density functional theory (DFT) and the classical Boltzmann transport theory.

^{[29]}The Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method was used within the Density Functional Theory (DFT); which was performed directly in WIEN2K code.

^{[30]}Calculations for the 2D and 3D structures of the Ti2VGe are performed via density functional theory (DFT) and a full-potential linearized augmented plane-waves plus local orbitals (FP-LAPW+lo) method.

^{[31]}Calculation of electric field gradients at 181Ta impurity atom for different phases have been performed by density functional theory based on the all electron full potential linearized augmented plane wave plus local orbitals (FP-(L)APW + lo) method to assign the different components observed from PAC measurements.

^{[32]}In this study, the structural, electronic and optical properties of undoped and Sb3+, Nb3+ and V3+ doped defective KTaO3 compounds are investigated using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT).

^{[33]}In the present contribution, first-principles calculation, based on the density functional theory using full-potential linearized augmented plane wave method, is applied to investigate the electronic structure and optical properties of LiZnN filled-tetrahedral compound.

^{[34]}Our calculation were made using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method based on first principles density functional theory (DFT) implemented in the calculation WIEN2k code.

^{[35]}The calculations are based on the density functional theory using the Wien2k package within full potential linearized augmented plane wave method and spin-polarized generalized gradient approximation of the exchange-correlation functional.

^{[36]}In this study, we present the results of (Al,Ga) co-doped ZnO at various concentrations of Ga using the Density Functional Theory (DFT) within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism.

^{[37]}0, are investigated through the Density Functional Theory (DFT) by the full potential linearized augmented plane wave (FP-LAPW) method using mBJ and GGA approximations.

^{[38]}Based on the density functional theory (DFT) implemented by the wien2k code which uses the full potential linearized augmented plane wave plus local orbitals (APW + lo) method, we have been able to.

^{[39]}

밀도 기능 이론(DFT)을 기반으로 Wien2k 패키지에서 구현된 국부 밀도 근사 및 일반화 기울기 근사(GGA)와 함께 전체 전위 선형화 평면파(FP-LAPW) 방법을 사용하여 전자 및 광학 특성을 조사했습니다. 모든 작곡의.

^{[1]}이 연구에서 스피넬 ZnFe2O4(ZFO)의 구조적, 전자적 및 자기적 응답에 대한 결함(산소 결손, 양이온 역전)의 영향은 ab initio 방법(전전위) 기반 밀도 기능 이론(DFT)을 사용하여 연구됩니다. Generalized Gradient Approximation plus U(GGA+U) 수준의 프레임워크에서 Linearized Augmented Plane Waves plus Local Orbitals, LAPW+lo).

^{[2]}nan

^{[3]}nan

^{[4]}nan

^{[5]}nan

^{[6]}nan

^{[7]}nan

^{[8]}nan

^{[9]}nan

^{[10]}nan

^{[11]}nan

^{[12]}nan

^{[13]}nan

^{[14]}nan

^{[15]}nan

^{[16]}nan

^{[17]}nan

^{[18]}nan

^{[19]}nan

^{[20]}nan

^{[21]}nan

^{[22]}nan

^{[23]}nan

^{[24]}nan

^{[25]}nan

^{[26]}nan

^{[27]}nan

^{[28]}nan

^{[29]}nan

^{[30]}nan

^{[31]}nan

^{[32]}nan

^{[33]}nan

^{[34]}nan

^{[35]}nan

^{[36]}nan

^{[37]}nan

^{[38]}nan

^{[39]}

## plane wave method 평면파 방식

In this work we investigated the structural, electronic and elastic properties of TlN, TlP, TlAs and TlSb compounds in the zinc-blende phase, the lattice parameter, bulk modulus, band structure, and elastic constants have been calculated by employing the full potential linearized augmented plane wave method based on density functional theory of the exchange-correlation potentials including local density approximation, PBE generalized gradient, and Wu-Cohen generalized gradient are used.^{[1]}All the calculations were performed with the full potential linearized augmented plane wave method as used in the WIEN2k program package.

^{[2]}The calculations are performed using a full-potential linearized augmented plane wave method based on density functional theory in the generalized gradient approximation of Perdew-Burke-Ernzerhof.

^{[3]}The calculations are performed by the full-potential linearized augmented plane wave method (FLAPW) with allowance for the generalized gradient approximation (PBE-GGA).

^{[4]}The calculations were performed by full-potential linearized augmented plane wave method (FP-LAPW) as part of the density-functional theory (DFT).

^{[5]}The ground-state electronic properties of CeOs4As12 have been investigated within the framework of full-potential linearized augmented plane wave method.

^{[6]}We have calculated the lattice parameter a, the bulk modulus B 0 , its pressure derivative B ’ 0 and the density of states (DOS) by using the full potential-linearized augmented plane wave method within the density functional theory (DFT).

^{[7]}Half-metallic properties of SrYO2 (Y = Sc, Ti, V, and Cr) full-Hensler compounds were studied using full-potential linearized augmented plane wave method based on density functional theory.

^{[8]}In this respect, the present contribution deals with the structural and electronic properties of AlAs1-xBix using full-potential linearized augmented plane wave method.

^{[9]}In this paper, a systematic investigation of electronic structure and optical properties of quaternary chalcopyrite semiconductors Cu2ZnGeS4 and Cu2ZnGeSe4 in stannite and kesterite structures using the full-potential linearized augmented plane wave method are presented.

^{[10]}The experimental Compton profile is compared with the corresponding theoretical profile, calculated using the full-potential linearized augmented plane wave method based on the local-density approximation.

^{[11]}We have analyzed the structural stability, thermodynamic, elastic and transport properties of half-metallic ferromagnetic Co2MnAs alloy by full-potential linearized augmented plane-wave method.

^{[12]}The main objective of our work is the study of structural, optoelectronic and thermodynamic properties of InAsxP1-x alloys in the zinc-blende structure using the full potential linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT).

^{[13]}To apprehend the electronic structures and related physical quantities such as Fermi surface, and optical properties of the perovskite LaPdO3 system, we employed the full potential linearized augmented plane wave method.

^{[14]}75), within the full-potential linearized augmented plane wave method based on the density functional theory as implemented in the WIEN2K code.

^{[15]}Electronic band structures and thermoelectric (TE) properties of cuprous oxide crystallizing in the Pn3m space group are investigated using the linearized augmented plane wave method.

^{[16]}We investigate the Half-metallic ferromagnetism and optical behaviors of XBeO3 (X = Mg, Ca, Sr and Ba) using full-potential linearized augmented plane-wave method.

^{[17]}The full potential linearized augmented plane wave method (FLAPW) including the spin-orbit coupling has been used to study the structural, electronic and magnetic properties of GdCo5 compound.

^{[18]}Our calculations are based on the full potential-linearized augmented plane wave method implemented in the WIEN2k code.

^{[19]}We report the structural, electronic, thermal and transport properties of two new ternary aurides containing gold atom $$\hbox {X}_{3}$$X3AuO (X = K and Rb) using the full-potential linearized augmented plane wave method, based on the density functional theory.

^{[20]}In this paper, we thoroughly study the effect of atomic disorders on spin polarization, half-metallic character and magnetism in Cr2CoAl using Full-Potential Linearized Augmented Plane Wave method as implemented in WIEN2k code.

^{[21]}Using the full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT) as implemented in the Wien2k package, first principles calculations were performed to investigate structural, electronic, magnetic, optical and for the first time thermoelectric properties of Sr2CrTaO6 double perovskite compound.

^{[22]}In this paper, the Full Potential Linearized Augmented Plane Wave method is used to investigate these properties.

^{[23]}The calculations are carried out using full-potential linearized augmented plane wave method.

^{[24]}Using the full potential linearized augmented plane wave method, we explored the magnetocrystalline anisotropy of Dy impurity doped α″-Fe16N2.

^{[25]}For the Quaternary Chalcogenides BaCu2GeQ4 (Q = S, Se) optoelectronic, structural and transport properties are explored using accurate all electrons FP–LAPW [full potential linearized augmented plane wave] method.